(6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H24ClN11O7S2 — CID 22819276

About (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22819276) has the molecular formula C27H24ClN11O7S2 and a molecular weight of 714.15 g/mol. Its IUPAC name is (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22819276
• Molecular Formula: C27H24ClN11O7S2
• Molecular Weight: 714.15 g/mol
• Exact Mass: 713.10
• IUPAC Name: (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccco3)N(C(N)=O)c3cnc(Nc4ccc(Cl)cc4)[nH]c3=O)[C@@H]2SC1
• InChI: InChI=1S/C27H24ClN11O7S2/c1-37-27(34-35-36-37)48-11-12-10-47-23-17(22(42)39(23)18(12)24(43)44)32-21(41)19(16-3-2-8-46-16)38(25(29)45)15-9-30-26(33-20(15)40)31-14-6-4-13(28)5-7-14/h2-9,17,19,23H,10-11H2,1H3,(H2,29,45)(H,32,41)(H,43,44)(H2,30,31,33,40)/t17?,19?,23-/m0/s1
• InChIKey: KREMFGVFGHKOTN-WFHLNLCJSA-N
• XLogP: 1.44
• TPSA: 247.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.15
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819276) is (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccco3)N(C(N)=O)c3cnc(Nc4ccc(Cl)cc4)[nH]c3=O)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KREMFGVFGHKOTN-WFHLNLCJSA-N. The full InChI is InChI=1S/C27H24ClN11O7S2/c1-37-27(34-35-36-37)48-11-12-10-47-23-17(22(42)39(23)18(12)24(43)44)32-21(41)19(16-3-2-8-46-16)38(25(29)45)15-9-30-26(33-20(15)40)31-14-6-4-13(28)5-7-14/h2-9,17,19,23H,10-11H2,1H3,(H2,29,45)(H,32,41)(H,43,44)(H2,30,31,33,40)/t17?,19?,23-/m0/s1.

What are the key properties of (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 714.15 g/mol, XLogP of 1.44, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22819276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).