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

C19H21N7O6S3 — CID 22804146

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

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22804146) has the molecular formula C19H21N7O6S3 and a molecular weight of 539.62 g/mol. Its IUPAC name is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22804146
• Molecular Formula: C19H21N7O6S3
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.07
• IUPAC Name: (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCc1ccsc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12
• InChI: InChI=1S/C19H21N7O6S3/c1-20-6-8-2-3-33-10(8)4-12(27)21-14-16(30)26-15(18(31)32)9(7-34-17(14)26)11(5-13(28)29)35-19-22-24-25-23-19/h2-3,11,14,17,20H,4-7H2,1H3,(H,21,27)(H,28,29)(H,31,32)(H,22,23,24,25)/t11?,14?,17-/m0/s1
• InChIKey: MVBVVPKWRYRHQR-AVVITEIWSA-N
• XLogP: -0.10
• TPSA: 190.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22804146) is (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCc1ccsc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(C(CC(=O)O)Sc3nn[nH]n3)CS[C@@H]12.

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

The InChIKey is MVBVVPKWRYRHQR-AVVITEIWSA-N. The full InChI is InChI=1S/C19H21N7O6S3/c1-20-6-8-2-3-33-10(8)4-12(27)21-14-16(30)26-15(18(31)32)9(7-34-17(14)26)11(5-13(28)29)35-19-22-24-25-23-19/h2-3,11,14,17,20H,4-7H2,1H3,(H,21,27)(H,28,29)(H,31,32)(H,22,23,24,25)/t11?,14?,17-/m0/s1.

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

(6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 539.62 g/mol, XLogP of -0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-[[2-[3-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22804146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).