(6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21N7O5S3 — CID 57223742

About (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57223742) has the molecular formula C18H21N7O5S3 and a molecular weight of 511.61 g/mol. Its IUPAC name is (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57223742
• Molecular Formula: C18H21N7O5S3
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.08
• IUPAC Name: (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2ccc(CN)s2)C(=O)N2C(C(=O)O)=C(C(C)Sc3nn[nH]n3)CS[C@H]21
• InChI: InChI=1S/C18H21N7O5S3/c1-8(32-17-21-23-24-22-17)11-7-31-16-18(30-2,15(29)25(16)13(11)14(27)28)20-12(26)5-9-3-4-10(6-19)33-9/h3-4,8,16H,5-7,19H2,1-2H3,(H,20,26)(H,27,28)(H,21,22,23,24)/t8?,16-,18-/m0/s1
• InChIKey: YKLHCNGQRYUUIS-WQBRBLSTSA-N
• XLogP: 0.16
• TPSA: 176.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57223742) is (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2ccc(CN)s2)C(=O)N2C(C(=O)O)=C(C(C)Sc3nn[nH]n3)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YKLHCNGQRYUUIS-WQBRBLSTSA-N. The full InChI is InChI=1S/C18H21N7O5S3/c1-8(32-17-21-23-24-22-17)11-7-31-16-18(30-2,15(29)25(16)13(11)14(27)28)20-12(26)5-9-3-4-10(6-19)33-9/h3-4,8,16H,5-7,19H2,1-2H3,(H,20,26)(H,27,28)(H,21,22,23,24)/t8?,16-,18-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 511.61 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57223742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).