(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H23N9O6S3 — CID 70635500

IUPAC(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CNC(=O)n3c(=O)[nH]c4ccccc43)c3ccsc3)C(=O)N2C1
InChIInChI=1S/C24H23N9O6S3/c1-30-23(27-28-29-30)42-12-24(20(36)37)10-31-18(35)17(19(31)41-11-24)32(13-6-7-40-9-13)16(34)8-25-21(38)33-15-5-3-2-4-14(15)26-22(33)39/h2-7,9,17,19H,8,10-12H2,1H3,(H,25,38)(H,26,39)(H,36,37)/t17?,19-,24?/m1/s1
InChIKeyHMUHAFAYWCEPNO-ZIYFGUEUSA-N
MW629.71 g/mol
LogP0.65
Rot. Bonds8

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70635500) has the molecular formula C24H23N9O6S3 and a molecular weight of 629.71 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70635500
Molecular FormulaC24H23N9O6S3
Molecular Weight629.71 g/mol
Exact Mass629.09
IUPAC Name(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CNC(=O)n3c(=O)[nH]c4ccccc43)c3ccsc3)C(=O)N2C1
InChIInChI=1S/C24H23N9O6S3/c1-30-23(27-28-29-30)42-12-24(20(36)37)10-31-18(35)17(19(31)41-11-24)32(13-6-7-40-9-13)16(34)8-25-21(38)33-15-5-3-2-4-14(15)26-22(33)39/h2-7,9,17,19H,8,10-12H2,1H3,(H,25,38)(H,26,39)(H,36,37)/t17?,19-,24?/m1/s1
InChIKeyHMUHAFAYWCEPNO-ZIYFGUEUSA-N
XLogP0.65
TPSA188.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70594073
(6R)-7-(N-(2-aminoacetyl)-4-hydroxyanilino)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70538795
(6R)-7-(N-(2-aminoacetyl)-3-formamidoanilino)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88773534
(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88773072
(6R)-7-amino-3-[[1-[2-(carbamoylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70619183
(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70576491
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-oxo-2-[2-(propan-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70490356
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88783120
(6R)-7-[ethanethioyl(pyridin-3-yl)amino]-8-oxo-3-[[5-(sulfomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88796322
(6R)-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 88792975
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173420779
(6R)-7-[N-(2-aminoacetyl)-3-(carbamoylamino)anilino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70613650

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70635500) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CNC(=O)n3c(=O)[nH]c4ccccc43)c3ccsc3)C(=O)N2C1.
What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is HMUHAFAYWCEPNO-ZIYFGUEUSA-N. The full InChI is InChI=1S/C24H23N9O6S3/c1-30-23(27-28-29-30)42-12-24(20(36)37)10-31-18(35)17(19(31)41-11-24)32(13-6-7-40-9-13)16(34)8-25-21(38)33-15-5-3-2-4-14(15)26-22(33)39/h2-7,9,17,19H,8,10-12H2,1H3,(H,25,38)(H,26,39)(H,36,37)/t17?,19-,24?/m1/s1.
What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 629.71 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(2-oxo-3H-benzimidazole-1-carbonyl)amino]acetyl]-thiophen-3-ylamino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70635500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).