methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H15NO4S — CID 174326111

IUPACmethyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)SC2CC(=O)N21
InChIInChI=1S/C14H15NO4S/c1-18-9-5-3-8(4-6-9)13-12(14(17)19-2)15-10(16)7-11(15)20-13/h3-6,11-13H,7H2,1-2H3
InChIKeyUPCPVQFCRSEDNT-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 174326111) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID174326111
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)SC2CC(=O)N21
InChIInChI=1S/C14H15NO4S/c1-18-9-5-3-8(4-6-9)13-12(14(17)19-2)15-10(16)7-11(15)20-13/h3-6,11-13H,7H2,1-2H3
InChIKeyUPCPVQFCRSEDNT-UHFFFAOYSA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
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CID 98010212
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate
CID 42646874
ethyl (2R,3R)-3-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 59066500
methyl 1-methoxy-4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 126643590
methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
CID 102297117
dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 18361933
methyl (5R,7S)-7-(4-methoxyphenyl)-4-oxo-6,7-dihydro-5H-1-benzothiophene-5-carboxylate
CID 53235963
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 174326111) is methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C1C(c2ccc(OC)cc2)SC2CC(=O)N21.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UPCPVQFCRSEDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-18-9-5-3-8(4-6-9)13-12(14(17)19-2)15-10(16)7-11(15)20-13/h3-6,11-13H,7H2,1-2H3.
What are the key properties of methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 174326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).