benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene

C193H363N19O4S2 — CID 158687308

IUPACbenzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene
SMILESC1=NCCc2ccccc21.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCCC1.Cn1ccc2ccccc21.Cn1cnc2ccccc21.O=C1CCCN1.c1c[nH]cn1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCNC2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C10H12.C9H9N.C9H7N.C9H11N.C9H9N.C9H7N.C8H8N2.C6H13N.C6H12.C6H6.C5H5N.C4H4N2.C4H7NO.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.38C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-10-6-9-7-4-2-3-5-8(7)10;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;6-4-2-1-3-5-4;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;38*1-2/h1-2,5-6H,3-4,7-8H2;2-7H,1H3;1-7H;1-4,10H,5-7H2;1-4,7H,5-6H2;1-7H;2-6H,1H3;2-6H2,1H3;1-6H2;1-6H;1-5H;1-4H;1-3H2,(H,5,6);2*1-4H;2*1-3H,(H,4,5);3*1-3H;38*1-2H3
InChIKeyIFXBAYYPTVRKDN-UHFFFAOYSA-N
MW3078.29 g/mol
LogP65.70
Rot. Bonds

About benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene

benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene (PubChem CID 158687308) has the molecular formula C193H363N19O4S2 and a molecular weight of 3078.29 g/mol. Its IUPAC name is benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene
PubChem CID158687308
Molecular FormulaC193H363N19O4S2
Molecular Weight3078.29 g/mol
Exact Mass3075.82
IUPAC Namebenzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene
SMILESC1=NCCc2ccccc21.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCCC1.Cn1ccc2ccccc21.Cn1cnc2ccccc21.O=C1CCCN1.c1c[nH]cn1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCNC2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C10H12.C9H9N.C9H7N.C9H11N.C9H9N.C9H7N.C8H8N2.C6H13N.C6H12.C6H6.C5H5N.C4H4N2.C4H7NO.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.38C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-10-6-9-7-4-2-3-5-8(7)10;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;6-4-2-1-3-5-4;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;38*1-2/h1-2,5-6H,3-4,7-8H2;2-7H,1H3;1-7H;1-4,10H,5-7H2;1-4,7H,5-6H2;1-7H;2-6H,1H3;2-6H2,1H3;1-6H2;1-6H;1-5H;1-4H;1-3H2,(H,5,6);2*1-4H;2*1-3H,(H,4,5);3*1-3H;38*1-2H3
InChIKeyIFXBAYYPTVRKDN-UHFFFAOYSA-N
XLogP65.70
TPSA279.38 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003078.29
LogP ≤ 565.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene with MolForge

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Related Compounds

benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
furan;3H-indole;isoquinoline;oxane;1,3-oxazole;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;quinoline;1,3-thiazole;thiophene
CID 158304730
carbanide;ethane;furan;1H-imidazole;isoquinoline;methane;2-methyl-1,3,5-triazine;naphthalene;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrol-1-ide;quinoline;5H-tetrazole;1,3-thiazole;thiophene;toluene;1H-1,2,4-triazole;4H-triazole;tungsten;pentakis(yttrium)
CID 159039177
azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene
CID 158931826
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 161427477
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323
azetidine;1,3-benzodioxole;bicyclo[2.2.1]heptane;bicyclo[1.1.1]pentane;cumene;cyclopropane;bis(2,3-dihydro-1H-indene);furan;1H-imidazole;(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxolane;piperidine;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157068361
1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene
CID 159186770
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;bis(pyridine);pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 159170221
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 167638344
1H-benzimidazole;1,2,3-benzothiadiazole;1-benzothiophene;furan;bis(1H-imidazole);1H-indole;isoquinoline;methane;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene
CID 158213920

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene?
The IUPAC name of benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene (CID 158687308) is benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene?
The canonical SMILES for benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene is C1=NCCc2ccccc21.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCCC1.Cn1ccc2ccccc21.Cn1cnc2ccccc21.O=C1CCCN1.c1c[nH]cn1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCNC2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.
What is the InChIKey of benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene?
The InChIKey is IFXBAYYPTVRKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H9N.C9H7N.C9H11N.C9H9N.C9H7N.C8H8N2.C6H13N.C6H12.C6H6.C5H5N.C4H4N2.C4H7NO.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.38C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-10-6-9-7-4-2-3-5-8(7)10;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;6-4-2-1-3-5-4;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;38*1-2/h1-2,5-6H,3-4,7-8H2;2-7H,1H3;1-7H;1-4,10H,5-7H2;1-4,7H,5-6H2;1-7H;2-6H,1H3;2-6H2,1H3;1-6H2;1-6H;1-5H;1-4H;1-3H2,(H,5,6);2*1-4H;2*1-3H,(H,4,5);3*1-3H;38*1-2H3.
What are the key properties of benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene?
benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene has a molecular weight of 3078.29 g/mol, XLogP of 65.70, 0 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;3,4-dihydroisoquinoline;ethane;furan;1H-imidazole;isoquinoline;1-methylbenzimidazole;1-methylindole;1-methylpiperidine;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;pyrrolidin-2-one;quinoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene is sourced from PubChem (CID 158687308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).