(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N3O5S3 — CID 70549794

IUPAC(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc(=O)n1C
InChIInChI=1S/C21H21N3O5S3/c1-11-6-14(8-16(26)23(11)2)31-9-12-10-32-20-17(19(27)24(20)18(12)21(28)29)22-15(25)7-13-4-3-5-30-13/h3-6,8,17,20H,7,9-10H2,1-2H3,(H,22,25)(H,28,29)/t17-,20-/m1/s1
InChIKeyDNFFMHHFKVKVBR-YLJYHZDGSA-N
MW491.62 g/mol
LogP1.83
Rot. Bonds7

About (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70549794) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70549794
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC Name(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc(=O)n1C
InChIInChI=1S/C21H21N3O5S3/c1-11-6-14(8-16(26)23(11)2)31-9-12-10-32-20-17(19(27)24(20)18(12)21(28)29)22-15(25)7-13-4-3-5-30-13/h3-6,8,17,20H,7,9-10H2,1-2H3,(H,22,25)(H,28,29)/t17-,20-/m1/s1
InChIKeyDNFFMHHFKVKVBR-YLJYHZDGSA-N
XLogP1.83
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6R,7R)-3-[(1-methyl-2-oxopyrimidin-4-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70547052
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R)-3-[[5-(2-amino-2-oxoethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70590709
3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21329437
(6R)-3-[[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584386
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6R)-3-acetamido-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154414223
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70549794) is (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc(=O)n1C.
What is the InChIKey of (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DNFFMHHFKVKVBR-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-11-6-14(8-16(26)23(11)2)31-9-12-10-32-20-17(19(27)24(20)18(12)21(28)29)22-15(25)7-13-4-3-5-30-13/h3-6,8,17,20H,7,9-10H2,1-2H3,(H,22,25)(H,28,29)/t17-,20-/m1/s1.
What are the key properties of (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 491.62 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70549794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).