1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine

C144H175ClN10S3 — CID 159842579

IUPAC1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc(-c2ncccn2)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ncccc12.CCn1ccc2c(C(C)C)cccc21.CCn1ccc2c(C(C)C)cccc21.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14N2.2C13H17N.C12H15N.2C12H13N.C11H16.3C10H11NS.C10H14.C9H11Cl.C9H12/c1-10(2)11-5-3-6-12(9-11)13-14-7-4-8-15-13;2*1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;2*5-10H,4H2,1-3H3;4-9H,1-3H3;2*3-9H,1-2H3;5-8H,1-4H3;3*3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyNOWFOIUUCXUCHQ-UHFFFAOYSA-N
MW2177.71 g/mol
LogP43.93
Rot. Bonds16

About 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine

1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine (PubChem CID 159842579) has the molecular formula C144H175ClN10S3 and a molecular weight of 2177.71 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine
PubChem CID159842579
Molecular FormulaC144H175ClN10S3
Molecular Weight2177.71 g/mol
Exact Mass2175.29
IUPAC Name1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc(-c2ncccn2)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ncccc12.CCn1ccc2c(C(C)C)cccc21.CCn1ccc2c(C(C)C)cccc21.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14N2.2C13H17N.C12H15N.2C12H13N.C11H16.3C10H11NS.C10H14.C9H11Cl.C9H12/c1-10(2)11-5-3-6-12(9-11)13-14-7-4-8-15-13;2*1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;2*5-10H,4H2,1-3H3;4-9H,1-3H3;2*3-9H,1-2H3;5-8H,1-4H3;3*3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyNOWFOIUUCXUCHQ-UHFFFAOYSA-N
XLogP43.93
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.71
LogP ≤ 543.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine with MolForge

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Related Compounds

21-(12-Pyrimidin-2-yl-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaen-20-yl)-24-(1,3,5-triazin-2-yl)-7-[9-(1,3,5-triazin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-7-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 130369672
9-[4-([1]Benzothiolo[2,3-a]carbazol-12-yl)quinolin-6-yl]-2-(12-pyridin-4-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-4-yl-[1]benzothiolo[2,3-a]carbazole
CID 130369693
2-(12-Pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 130369694
9-Pyrimidin-2-yl-20-(12-pyrimidin-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-7-(24-pyrimidin-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 130369706
16-(4-Phenylbenzo[h]quinazolin-2-yl)-6-[5-[12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17(22),18,20-undecaen-20-yl]isoquinolin-7-yl]-19-(9-phenylcarbazol-3-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14,17(22),18,20,23-undecaene
CID 132162382
3-(2-Phenylquinazolin-4-yl)-13-[4-phenyl-2-(24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-3-yl)quinazolin-6-yl]-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361640
20-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylindol-5-yl]-24-(4-phenylquinazolin-2-yl)-3-thia-5,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 139310806
9-[3-[3-(1,3-Benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile
CID 139455037
2-[2-(2,6-Diphenylpyrimidin-4-yl)-3,4,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)phenyl]-1,3-benzothiazole
CID 139533385
Ethane;3-(4-phenylquinazolin-2-yl)-24-thia-3,7-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;3-(2-phenylquinazolin-4-yl)-24-thia-3,8,14-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11(16),12,14,18,20,22-undecaene
CID 142304810
24-(4-Naphthalen-1-ylpyrido[2,3-d]pyrimidin-2-yl)-7-[24-(4-naphthalen-2-ylpyrido[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 145613359
24-(4-Naphthalen-1-ylpyrido[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4-naphthalen-2-ylpyrido[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 145613443

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine?
The IUPAC name of 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine (CID 159842579) is 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine.
What is the SMILES notation for 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine?
The canonical SMILES for 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine is CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc(-c2ncccn2)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccccc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ncccc12.CCn1ccc2c(C(C)C)cccc21.CCn1ccc2c(C(C)C)cccc21.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine?
The InChIKey is NOWFOIUUCXUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2C13H17N.C12H15N.2C12H13N.C11H16.3C10H11NS.C10H14.C9H11Cl.C9H12/c1-10(2)11-5-3-6-12(9-11)13-14-7-4-8-15-13;2*1-4-14-9-8-12-11(10(2)3)6-5-7-13(12)14;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h3-10H,1-2H3;2*5-10H,4H2,1-3H3;4-9H,1-3H3;2*3-9H,1-2H3;5-8H,1-4H3;3*3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine?
1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine has a molecular weight of 2177.71 g/mol, XLogP of 43.93, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylbenzene;cumene;1,3-dimethyl-5-propan-2-ylbenzene;bis(1-ethyl-4-propan-2-ylindole);1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-(3-propan-2-ylphenyl)pyrimidine;3-propan-2-ylquinoline;6-propan-2-ylquinoline;3-propan-2-ylthieno[2,3-b]pyridine is sourced from PubChem (CID 159842579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).