4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate

C11H10NO5S- — CID 7454892

IUPAC4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C11H11NO5S/c1-6-5-7(11(16)17-2)10(18-6)12-8(13)3-4-9(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyMXCDQRVVPRFQTJ-UHFFFAOYSA-M
MW268.27 g/mol
LogP0.09
Rot. Bonds4

About 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate

4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 7454892) has the molecular formula C11H10NO5S- and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID7454892
Molecular FormulaC11H10NO5S-
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C=CC(=O)[O-]
InChIInChI=1S/C11H11NO5S/c1-6-5-7(11(16)17-2)10(18-6)12-8(13)3-4-9(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyMXCDQRVVPRFQTJ-UHFFFAOYSA-M
XLogP0.09
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 27397472
methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
CID 2166475
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748726
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19653106
2-(hexa-2,4-dienoylamino)-5-methylthiophene-3-carboxylic acid
CID 77001926
methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4082486
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate (CID 7454892) is 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate is COC(=O)c1cc(C)sc1NC(=O)C=CC(=O)[O-].
What is the InChIKey of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is MXCDQRVVPRFQTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO5S/c1-6-5-7(11(16)17-2)10(18-6)12-8(13)3-4-9(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 268.27 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7454892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).