(6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C22H19ClN6O6S5 — CID 173275684

About (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173275684) has the molecular formula C22H19ClN6O6S5 and a molecular weight of 659.22 g/mol. Its IUPAC name is (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173275684
• Molecular Formula: C22H19ClN6O6S5
• Molecular Weight: 659.22 g/mol
• Exact Mass: 657.97
• IUPAC Name: (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCc1c(SC=CC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO)c4csc(N)n4)C(=O)N3C2)sc2sc(Cl)cc2c1=O
• InChI: InChI=1S/C22H19ClN6O6S5/c23-11-3-8-14(30)9(4-24)18(40-19(8)39-11)36-2-1-22(20(33)34)6-29-16(32)13(17(29)38-7-22)27-15(31)12(28-35)10-5-37-21(25)26-10/h1-3,5,13,17,35H,4,6-7,24H2,(H2,25,26)(H,27,31)(H,33,34)/t13?,17-,22?/m1/s1
• InChIKey: IGFPJKFJTKIKAG-XZUZTFNGSA-N
• XLogP: 2.43
• TPSA: 201.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.22
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173275684) is (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCc1c(SC=CC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO)c4csc(N)n4)C(=O)N3C2)sc2sc(Cl)cc2c1=O.

What is the InChIKey of (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is IGFPJKFJTKIKAG-XZUZTFNGSA-N. The full InChI is InChI=1S/C22H19ClN6O6S5/c23-11-3-8-14(30)9(4-24)18(40-19(8)39-11)36-2-1-22(20(33)34)6-29-16(32)13(17(29)38-7-22)27-15(31)12(28-35)10-5-37-21(25)26-10/h1-3,5,13,17,35H,4,6-7,24H2,(H2,25,26)(H,27,31)(H,33,34)/t13?,17-,22?/m1/s1.

What are the key properties of (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 659.22 g/mol, XLogP of 2.43, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-[5-(aminomethyl)-2-chloro-4-oxothieno[2,3-b]thiopyran-6-yl]sulfanylethenyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173275684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).