(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N2O4S2 — CID 54521664

IUPAC(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCc3ccccc3)[C@@H]2SC1
InChIInChI=1S/C18H18N2O4S2/c1-2-12-9-26-17-14(16(22)20(17)15(12)18(23)24)19-13(21)10-25-8-11-6-4-3-5-7-11/h2-7,14,17H,1,8-10H2,(H,19,21)(H,23,24)/t14-,17+/m1/s1
InChIKeyYQGCBFSBYAVURF-PBHICJAKSA-N
MW390.49 g/mol
LogP1.84
Rot. Bonds7

About (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54521664) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54521664
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCc3ccccc3)[C@@H]2SC1
InChIInChI=1S/C18H18N2O4S2/c1-2-12-9-26-17-14(16(22)20(17)15(12)18(23)24)19-13(21)10-25-8-11-6-4-3-5-7-11/h2-7,14,17H,1,8-10H2,(H,19,21)(H,23,24)/t14-,17+/m1/s1
InChIKeyYQGCBFSBYAVURF-PBHICJAKSA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-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)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)methylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601958
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601957
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57043875
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454769

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54521664) is (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCc3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YQGCBFSBYAVURF-PBHICJAKSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-2-12-9-26-17-14(16(22)20(17)15(12)18(23)24)19-13(21)10-25-8-11-6-4-3-5-7-11/h2-7,14,17H,1,8-10H2,(H,19,21)(H,23,24)/t14-,17+/m1/s1.
What are the key properties of (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 390.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54521664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).