2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester

C10H9NO5S — CID 5885161

IUPAC(E)-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1=C(C=CS1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)/b3-2+
InChIKeyZHBJFZVUANLMAR-NSCUHMNNSA-N
MW255.25 g/mol
LogP1.30
Rot. Bonds5

About 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester

2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester (PubChem CID 5885161) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is (E)-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester
PubChem CID5885161
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name(E)-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)C1=C(C=CS1)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)/b3-2+
InChIKeyZHBJFZVUANLMAR-NSCUHMNNSA-N
XLogP1.30
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity355

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-amino-2-thiophenecarboxylate
CID 89652
Hts01037
CID 5714537
Methyl 3-(2-(2-thienyl)acetamido)thiophene-2-carboxylate
CID 2808202
Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
CID 2808356
Methyl 3-[(3-cyclohexylpropanoyl)amino]-2-thiophenecarboxylate
CID 903407
Methyl 3-(3-phenylsulfanylpropanoylamino)thiophene-2-carboxylate
CID 25116550
Methyl 3-[methyl(methylsulfonyl)amino]-2-thiophenecarboxylate
CID 586788
Methyl 3-[(cyclopropylcarbonyl)amino]-2-thiophenecarboxylate
CID 2808367
Methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
CID 736568
Methyl 3-{[(5-methyl-3-thienyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1245967
Methyl 3-(5-bromothiophene-2-carboxamido)thiophene-2-carboxylate
CID 1246013
Methyl 3-[2-(phenylsulfanyl)acetamido]thiophene-2-carboxylate
CID 2970705

Frequently Asked Questions

What is the IUPAC name of 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester?
The IUPAC name of 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester (CID 5885161) is (E)-4-[(2-methoxycarbonylthiophen-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester?
The canonical SMILES for 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester is COC(=O)C1=C(C=CS1)NC(=O)/C=C/C(=O)O.
What is the InChIKey of 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester?
The InChIKey is ZHBJFZVUANLMAR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)/b3-2+.
What are the key properties of 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester?
2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester has a molecular weight of 255.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophenecarboxylic acid, 3-[[(2E)-3-carboxy-1-oxo-2-propenyl]amino]-, 2-methyl ester is sourced from PubChem (CID 5885161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).