(4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H22N2O4S — CID 25105951

About (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25105951) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25105951
• Molecular Formula: C17H22N2O4S
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.13
• IUPAC Name: (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3=CC4CNCCC4S3)[C@H](C)[C@H]12
• InChI: InChI=1S/C17H22N2O4S/c1-7-12(11-5-9-6-18-4-3-10(9)24-11)15(17(22)23)19-14(7)13(8(2)20)16(19)21/h5,7-10,13-14,18,20H,3-4,6H2,1-2H3,(H,22,23)/t7-,8+,9?,10?,13+,14+/m0/s1
• InChIKey: TVXFSFVBUTUCNS-DUPFUVQBSA-N
• XLogP: 0.79
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25105951) is (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3=CC4CNCCC4S3)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is TVXFSFVBUTUCNS-DUPFUVQBSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-7-12(11-5-9-6-18-4-3-10(9)24-11)15(17(22)23)19-14(7)13(8(2)20)16(19)21/h5,7-10,13-14,18,20H,3-4,6H2,1-2H3,(H,22,23)/t7-,8+,9?,10?,13+,14+/m0/s1.

What are the key properties of (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-(3a,4,5,6,7,7a-hexahydrothieno[3,2-c]pyridin-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25105951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).