prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H19ClN2O4S — CID 155517702

IUPACprop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC#CCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C20H19ClN2O4S/c1-3-10-27-20(26)17-12(2)11-28-19-16(18(25)23(17)19)22-15(24)9-6-13-4-7-14(21)8-5-13/h1,4-5,7-8,16,19H,6,9-11H2,2H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyMWHRHDOZRFTFGF-VQIMIIECSA-N
MW418.90 g/mol
LogP2.12
Rot. Bonds6

About prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155517702) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155517702
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameprop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC#CCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C20H19ClN2O4S/c1-3-10-27-20(26)17-12(2)11-28-19-16(18(25)23(17)19)22-15(24)9-6-13-4-7-14(21)8-5-13/h1,4-5,7-8,16,19H,6,9-11H2,2H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyMWHRHDOZRFTFGF-VQIMIIECSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Cephalosporin G
CID 68940
2,2,2-Trichloroethyl 3-methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2835862
3-(acetyloxymethyl)-6-oxo-7-(2-phenylacetylamino)-2H,7H,7aH-azetidino[2,1-b]1, 3-thiazine-4-carboxylic acid
CID 4774845
(6R,7R)-tert-butyl 3-(acetoxymethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44825458
3-[(Acetyloxy)methyl]-8-oxo-7-[(3-phenylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4863031
butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155563268
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68239195
(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90148174
3-[(Acetyloxy)methyl]-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 4774844
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((1-(3-chlorophenyl)cyclopentyl)carbonyl)amino)-3-methyl-8-oxo-, monosodium salt, (6R-trans)-
CID 23680106
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((1-(4-chlorophenyl)cyclopentyl)carbonyl)amino)-3-methyl-8-oxo-, monosodium salt, (6R-trans)-
CID 23680107
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((1-(3-chlorophenyl)cyclopentyl)carbonyl)amino)-8-oxo-, monosodium salt, (6R-trans)-
CID 23680109

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155517702) is prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12.
What is the InChIKey of prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MWHRHDOZRFTFGF-VQIMIIECSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-10-27-20(26)17-12(2)11-28-19-16(18(25)23(17)19)22-15(24)9-6-13-4-7-14(21)8-5-13/h1,4-5,7-8,16,19H,6,9-11H2,2H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155517702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).