(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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

C29H29ClN4OS — CID 93058724

IUPAC(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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
SMILESCCc1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H29ClN4OS/c1-3-19-8-4-5-11-24(19)31-29(35)34-17-23-22-13-15-32(2)18-26(22)36-28(23)33-14-7-12-25(33)27(34)20-9-6-10-21(30)16-20/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyGGMUDSBYBDJXBH-HHHXNRCGSA-N
MW517.10 g/mol
LogP6.88
Rot. Bonds3

About (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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

(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 (PubChem CID 93058724) has the molecular formula C29H29ClN4OS and a molecular weight of 517.10 g/mol. Its IUPAC name is (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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.

Molecular Properties

Compound Name(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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
PubChem CID93058724
Molecular FormulaC29H29ClN4OS
Molecular Weight517.10 g/mol
Exact Mass516.18
IUPAC Name(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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
SMILESCCc1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C29H29ClN4OS/c1-3-19-8-4-5-11-24(19)31-29(35)34-17-23-22-13-15-32(2)18-26(22)36-28(23)33-14-7-12-25(33)27(34)20-9-6-10-21(30)16-20/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,31,35)/t27-/m1/s1
InChIKeyGGMUDSBYBDJXBH-HHHXNRCGSA-N
XLogP6.88
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 with MolForge

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Related Compounds

(7S)-7-(3-chlorophenyl)-N-(2-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873315
(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724851
N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340612
(7S)-N-(2-methoxyphenyl)-7-(3-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 93058683
(7S)-7-(4-chlorophenyl)-14-methyl-N-phenyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 93058537
(7R)-N-(2-chlorophenyl)-7,14-dimethyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891736
(7S)-7-(3-chlorophenyl)-N-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873311
ethyl 3-[[(7R)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 92906593
7-(4-chlorophenyl)-14-methyl-N-(3-methylphenyl)-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 53028862
(7R)-N-(3-chloro-2-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 98317695
(7S)-7-(3-chlorophenyl)-N-(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 92873319
ethyl 3-[[(7S)-7-(3-chlorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]benzoate
CID 98220898

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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?
The IUPAC name of (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 93058724) is (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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.
What is the SMILES notation for (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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?
The canonical SMILES for (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 is CCc1ccccc1NC(=O)N1Cc2c(sc3c2CCN(C)C3)-n2cccc2[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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?
The InChIKey is GGMUDSBYBDJXBH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-3-19-8-4-5-11-24(19)31-29(35)34-17-23-22-13-15-32(2)18-26(22)36-28(23)33-14-7-12-25(33)27(34)20-9-6-10-21(30)16-20/h4-12,14,16,27H,3,13,15,17-18H2,1-2H3,(H,31,35)/t27-/m1/s1.
What are the key properties of (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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?
(7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 has a molecular weight of 517.10 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-chlorophenyl)-N-(2-ethylphenyl)-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 is sourced from PubChem (CID 93058724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).