2-[2-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

C22H21N3O4S — CID 11912213

About 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 11912213) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 11912213
• Molecular Formula: C22H21N3O4S
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.13
• IUPAC Name: 2-[2-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)O)C2)c1
• InChI: InChI=1S/C22H21N3O4S/c23-8-14-2-1-3-16(6-14)18-4-5-19-17-7-15(10-25(19)22(18)29)9-24(11-17)20(26)12-30-13-21(27)28/h1-6,15,17H,7,9-13H2,(H,27,28)/t15-,17+/m0/s1
• InChIKey: MMLABRSPOPVGRP-DOTOQJQBSA-N
• XLogP: 2.15
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (CID 11912213) is 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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-(3-cyanophenyl)-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-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)O)C2)c1.

What is the InChIKey of 2-[2-[(1R,9S)-5-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is MMLABRSPOPVGRP-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-8-14-2-1-3-16(6-14)18-4-5-19-17-7-15(10-25(19)22(18)29)9-24(11-17)20(26)12-30-13-21(27)28/h1-6,15,17H,7,9-13H2,(H,27,28)/t15-,17+/m0/s1.

What are the key properties of 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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-(3-cyanophenyl)-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 423.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-5-(3-cyanophenyl)-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 11912213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).