sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20ClN2NaO4S — CID 23680106

IUPACsodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C20H21ClN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(7-2-3-8-20)12-5-4-6-13(21)9-12;/h4-6,9,14,17H,2-3,7-8,10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyKXEBLVMQMCRTGP-SATBOSKTSA-M
MW442.90 g/mol
LogP-1.42
Rot. Bonds4

About sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23680106) has the molecular formula C20H20ClN2NaO4S and a molecular weight of 442.90 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23680106
Molecular FormulaC20H20ClN2NaO4S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Namesodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C20H21ClN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(7-2-3-8-20)12-5-4-6-13(21)9-12;/h4-6,9,14,17H,2-3,7-8,10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1
InChIKeyKXEBLVMQMCRTGP-SATBOSKTSA-M
XLogP-1.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680108
sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53432431
6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53432432
(6R,7R)-7-[[1-(4-ethoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3065464
(6R,7S)-3-(acetyloxymethyl)-7-[[1-(3-bromophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23637887
(6R,7S)-7-[[1-(4-butoxyphenyl)cyclobutanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856049
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
sodium 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90482972
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119478308
1-(3-chlorophenyl)-N-piperidin-4-ylcyclohexane-1-carboxamide
CID 119387766
(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7028887

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23680106) is sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KXEBLVMQMCRTGP-SATBOSKTSA-M. The full InChI is InChI=1S/C20H21ClN2O4S.Na/c1-11-10-28-17-14(16(24)23(17)15(11)18(25)26)22-19(27)20(7-2-3-8-20)12-5-4-6-13(21)9-12;/h4-6,9,14,17H,2-3,7-8,10H2,1H3,(H,22,27)(H,25,26);/q;+1/p-1/t14-,17-;/m1./s1.
What are the key properties of sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 442.90 g/mol, XLogP of -1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23680106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).