2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C38H22N4S — CID 170381350

IUPAC2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6c7ccccc7n(c7ccccc73)c6c54)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C38H22N4S/c1-2-11-24(12-3-1)35-34-27-15-5-9-20-32(27)43-37(34)40-38(39-35)42-30-18-8-7-17-29(30)41-28-16-6-4-14-25(28)26-22-21-23-13-10-19-31(42)33(23)36(26)41/h1-22H
InChIKeyWSSZVROLADQXFC-UHFFFAOYSA-N
MW566.69 g/mol
LogP10.17
Rot. Bonds2

About 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 170381350) has the molecular formula C38H22N4S and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID170381350
Molecular FormulaC38H22N4S
Molecular Weight566.69 g/mol
Exact Mass566.16
IUPAC Name2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4cccc5ccc6c7ccccc7n(c7ccccc73)c6c54)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C38H22N4S/c1-2-11-24(12-3-1)35-34-27-15-5-9-20-32(27)43-37(34)40-38(39-35)42-30-18-8-7-17-29(30)41-28-16-6-4-14-25(28)26-22-21-23-13-10-19-31(42)33(23)36(26)41/h1-22H
InChIKeyWSSZVROLADQXFC-UHFFFAOYSA-N
XLogP10.17
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170381744
4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 163582210
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaene
CID 170381313
10-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271813
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259107
2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271782
10-[4-(4-dibenzofuran-3-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271256
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271223
20-(4-phenylquinazolin-2-yl)-1,20-diazaheptacyclo[13.11.2.02,11.03,8.012,27.019,28.021,26]octacosa-2(11),3,5,7,9,12(27),13,15(28),16,18,21,23,25-tridecaene
CID 170381294
2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 177283264
10-[4-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271840

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 170381350) is 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4cccc5ccc6c7ccccc7n(c7ccccc73)c6c54)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WSSZVROLADQXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4S/c1-2-11-24(12-3-1)35-34-27-15-5-9-20-32(27)43-37(34)40-38(39-35)42-30-18-8-7-17-29(30)41-28-16-6-4-14-25(28)26-22-21-23-13-10-19-31(42)33(23)36(26)41/h1-22H.
What are the key properties of 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 566.69 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 170381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).