(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid

C14H11NO5S — CID 43580041

IUPAC(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H11NO5S/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVRCIQQCPBNZYPV-VOTSOKGWSA-N
MW305.31 g/mol
LogP2.27
Rot. Bonds4

About (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 43580041) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID43580041
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H11NO5S/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyVRCIQQCPBNZYPV-VOTSOKGWSA-N
XLogP2.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
CID 79204582
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604
methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 61258667
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
methyl 3-ethenyl-1-benzothiophene-2-carboxylate
CID 163628289

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid (CID 43580041) is (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid is COC(=O)c1sc2ccccc2c1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is VRCIQQCPBNZYPV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 305.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43580041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).