(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H28ClN3O2S — CID 92724739

IUPAC(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2Cl)CCCC4)cc1
InChIInChI=1S/C29H28ClN3O2S/c1-18-9-14-24(23(30)16-18)31-29(34)33-17-22-21-6-3-4-8-26(21)36-28(22)32-15-5-7-25(32)27(33)19-10-12-20(35-2)13-11-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyNRVTZJPEWDDGGG-MHZLTWQESA-N
MW518.08 g/mol
LogP7.53
Rot. Bonds3

About (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724739) has the molecular formula C29H28ClN3O2S and a molecular weight of 518.08 g/mol. Its IUPAC name is (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92724739
Molecular FormulaC29H28ClN3O2S
Molecular Weight518.08 g/mol
Exact Mass517.16
IUPAC Name(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCOc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2Cl)CCCC4)cc1
InChIInChI=1S/C29H28ClN3O2S/c1-18-9-14-24(23(30)16-18)31-29(34)33-17-22-21-6-3-4-8-26(21)36-28(22)32-15-5-7-25(32)27(33)19-10-12-20(35-2)13-11-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyNRVTZJPEWDDGGG-MHZLTWQESA-N
XLogP7.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-N-(2-chloro-4-methylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724656
(7R)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98317665
7-(4-methoxyphenyl)-N-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340482
(7R)-7-(4-ethoxyphenyl)-N-(2-methoxy-5-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724602
(7S)-N-(2-methoxyphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724681
(7S)-N-(2,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220532
N-(5-chloro-2,4-dimethoxyphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948076
N-(2,4-dimethoxyphenyl)-7-(4-ethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340299
7-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340485
N-(2,5-dimethoxyphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 50792487
(7S)-7-(4-fluorophenyl)-N-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92716455
N-(2-methoxy-5-methylphenyl)-7-(3-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948082

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724739) is (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccc([C@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2Cl)CCCC4)cc1.
What is the InChIKey of (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is NRVTZJPEWDDGGG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28ClN3O2S/c1-18-9-14-24(23(30)16-18)31-29(34)33-17-22-21-6-3-4-8-26(21)36-28(22)32-15-5-7-25(32)27(33)19-10-12-20(35-2)13-11-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-chloro-4-methylphenyl)-7-(4-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92724739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).