(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H17NO7S — CID 67658384

IUPAC(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1CC1C1C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C14H17NO7S/c1-3-22-14(19)8-4-7(8)9-11(16)15-10(13(17)18)6(2)5-23(20,21)12(9)15/h7-9,12H,3-5H2,1-2H3,(H,17,18)/t7?,8?,9?,12-/m0/s1
InChIKeyLDIFPWIDCPOQDM-YAIDBFCLSA-N
MW343.36 g/mol
LogP-0.24
Rot. Bonds4

About (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67658384) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67658384
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C1CC1C1C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C14H17NO7S/c1-3-22-14(19)8-4-7(8)9-11(16)15-10(13(17)18)6(2)5-23(20,21)12(9)15/h7-9,12H,3-5H2,1-2H3,(H,17,18)/t7?,8?,9?,12-/m0/s1
InChIKeyLDIFPWIDCPOQDM-YAIDBFCLSA-N
XLogP-0.24
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14315408
(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67770651
(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 24808994
(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 139710014
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744

Frequently Asked Questions

What is the IUPAC name of (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67658384) is (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C1CC1C1C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@@H]12.
What is the InChIKey of (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LDIFPWIDCPOQDM-YAIDBFCLSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-3-22-14(19)8-4-7(8)9-11(16)15-10(13(17)18)6(2)5-23(20,21)12(9)15/h7-9,12H,3-5H2,1-2H3,(H,17,18)/t7?,8?,9?,12-/m0/s1.
What are the key properties of (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67658384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).