5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid

C26H23N5O4S — CID 156822075

About 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid

5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 156822075) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 156822075
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)O)nc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C26H23N5O4S/c1-13-14(2)36-25-22(13)23(28-20(11-21(32)35-4)24-30-29-15(3)31(24)25)17-7-5-16(6-8-17)18-9-10-19(26(33)34)27-12-18/h5-10,12,20H,11H2,1-4H3,(H,33,34)/t20-/m0/s1
• InChIKey: ARJSZRNJXXFGEW-FQEVSTJZSA-N
• XLogP: 4.47
• TPSA: 119.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid (CID 156822075) is 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)O)nc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid?

The InChIKey is ARJSZRNJXXFGEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-13-14(2)36-25-22(13)23(28-20(11-21(32)35-4)24-30-29-15(3)31(24)25)17-7-5-16(6-8-17)18-9-10-19(26(33)34)27-12-18/h5-10,12,20H,11H2,1-4H3,(H,33,34)/t20-/m0/s1.

What are the key properties of 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid?

5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 501.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156822075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).