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2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide

C24H21ClN6O2S — CID 156823826

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cncc(O)c1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN6O2S/c1-12-13(2)34-24-21(12)22(15-4-6-16(25)7-5-15)28-19(23-30-29-14(3)31(23)24)9-20(33)27-17-8-18(32)11-26-10-17/h4-8,10-11,19,32H,9H2,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeySSJMYZWRQNJPET-IBGZPJMESA-N
MW492.99 g/mol
LogP4.93
Rot. Bonds4

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide (PubChem CID 156823826) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide
PubChem CID156823826
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cncc(O)c1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN6O2S/c1-12-13(2)34-24-21(12)22(15-4-6-16(25)7-5-15)28-19(23-30-29-14(3)31(23)24)9-20(33)27-17-8-18(32)11-26-10-17/h4-8,10-11,19,32H,9H2,1-3H3,(H,27,33)/t19-/m0/s1
InChIKeySSJMYZWRQNJPET-IBGZPJMESA-N
XLogP4.93
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide (CID 156823826) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cncc(O)c1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide?
The InChIKey is SSJMYZWRQNJPET-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-12-13(2)34-24-21(12)22(15-4-6-16(25)7-5-15)28-19(23-30-29-14(3)31(23)24)9-20(33)27-17-8-18(32)11-26-10-17/h4-8,10-11,19,32H,9H2,1-3H3,(H,27,33)/t19-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(5-hydroxy-3-pyridinyl)acetamide is sourced from PubChem (CID 156823826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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