4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate

C15H16NO5S- — CID 4051680

IUPAC4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C15H17NO5S/c1-8-3-4-9-10(7-8)22-14(13(9)15(20)21-2)16-11(17)5-6-12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyRSALICGIYNRVAK-UHFFFAOYSA-M
MW322.36 g/mol
LogP0.90
Rot. Bonds4

About 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate

4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 4051680) has the molecular formula C15H16NO5S- and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID4051680
Molecular FormulaC15H16NO5S-
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C15H17NO5S/c1-8-3-4-9-10(7-8)22-14(13(9)15(20)21-2)16-11(17)5-6-12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyRSALICGIYNRVAK-UHFFFAOYSA-M
XLogP0.90
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoate
CID 6951833
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270834
methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206485
methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4621282
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6009219
methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate (CID 4051680) is 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate is COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc2c1CCC(C)C2.
What is the InChIKey of 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is RSALICGIYNRVAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO5S/c1-8-3-4-9-10(7-8)22-14(13(9)15(20)21-2)16-11(17)5-6-12(18)19/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate?
4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4051680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).