2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

C21H21ClN2O4S — CID 11885171

About 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 11885171) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 11885171
• Molecular Formula: C21H21ClN2O4S
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• SMILES: O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C21H21ClN2O4S/c22-16-3-1-14(2-4-16)17-5-6-18-15-7-13(9-24(18)21(17)28)8-23(10-15)19(25)11-29-12-20(26)27/h1-6,13,15H,7-12H2,(H,26,27)/t13-,15+/m0/s1
• InChIKey: HKSRWSQRUOHYSD-DZGCQCFKSA-N
• XLogP: 2.93
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (CID 11885171) is 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is HKSRWSQRUOHYSD-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c22-16-3-1-14(2-4-16)17-5-6-18-15-7-13(9-24(18)21(17)28)8-23(10-15)19(25)11-29-12-20(26)27/h1-6,13,15H,7-12H2,(H,26,27)/t13-,15+/m0/s1.

What are the key properties of 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 432.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-5-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 11885171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).