methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate

C12H13NO4S — CID 3359332

IUPACmethyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H13NO4S/c1-17-12(14)9-2-4-10(5-3-9)13-11-6-7-18(15,16)8-11/h2-7,11,13H,8H2,1H3
InChIKeyYAFYSLPRKCBSPB-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.20
Rot. Bonds3

About methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate

methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate (PubChem CID 3359332) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
PubChem CID3359332
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H13NO4S/c1-17-12(14)9-2-4-10(5-3-9)13-11-6-7-18(15,16)8-11/h2-7,11,13H,8H2,1H3
InChIKeyYAFYSLPRKCBSPB-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate with MolForge

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Related Compounds

(3S)-N-(4-ethylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 1243726
methyl 4-[3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]propanoylamino]benzoate
CID 95122573
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 5042951
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
N-(3-methylphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2830164
3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]phenol
CID 2332882
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
CID 97444335
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002545
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
methyl 4-[(1-methoxypyrrolidin-3-yl)amino]benzoate
CID 162523165
(3S)-N-(3-chlorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 7126529

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate?
The IUPAC name of methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate (CID 3359332) is methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate is COC(=O)c1ccc(NC2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate?
The InChIKey is YAFYSLPRKCBSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-12(14)9-2-4-10(5-3-9)13-11-6-7-18(15,16)8-11/h2-7,11,13H,8H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate?
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate has a molecular weight of 267.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate is sourced from PubChem (CID 3359332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).