2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid

C27H24N6O2S — CID 67445541

IUPAC2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cc(C#N)ccn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H24N6O2S/c1-5-20(27(34)35)24-25-32-31-16(4)33(25)26-22(14(2)15(3)36-26)23(30-24)19-8-6-18(7-9-19)21-12-17(13-28)10-11-29-21/h6-12,20,24H,5H2,1-4H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyLYXJNXGLJCNQAH-JWIMYKKASA-N
MW496.60 g/mol
LogP5.19
Rot. Bonds5

About 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid

2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid (PubChem CID 67445541) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid
PubChem CID67445541
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cc(C#N)ccn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H24N6O2S/c1-5-20(27(34)35)24-25-32-31-16(4)33(25)26-22(14(2)15(3)36-26)23(30-24)19-8-6-18(7-9-19)21-12-17(13-28)10-11-29-21/h6-12,20,24H,5H2,1-4H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyLYXJNXGLJCNQAH-JWIMYKKASA-N
XLogP5.19
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid?
The IUPAC name of 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid (CID 67445541) is 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid.
What is the SMILES notation for 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid?
The canonical SMILES for 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid is CCC(C(=O)O)[C@@H]1N=C(c2ccc(-c3cc(C#N)ccn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid?
The InChIKey is LYXJNXGLJCNQAH-JWIMYKKASA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-5-20(27(34)35)24-25-32-31-16(4)33(25)26-22(14(2)15(3)36-26)23(30-24)19-8-6-18(7-9-19)21-12-17(13-28)10-11-29-21/h6-12,20,24H,5H2,1-4H3,(H,34,35)/t20?,24-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid?
2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid has a molecular weight of 496.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(4-cyano-2-pyridinyl)phenyl]-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]butanoic acid is sourced from PubChem (CID 67445541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).