(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate

C12H11N2O4S- — CID 7303293

IUPAC(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESNC(=O)c1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCC2
InChIInChI=1S/C12H12N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h4-5H,1-3H2,(H2,13,18)(H,14,15)(H,16,17)/p-1/b5-4+
InChIKeyIBRIYRXUASBBOC-SNAWJCMRSA-M
MW279.30 g/mol
LogP-0.42
Rot. Bonds4

About (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate

(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 7303293) has the molecular formula C12H11N2O4S- and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID7303293
Molecular FormulaC12H11N2O4S-
Molecular Weight279.30 g/mol
Exact Mass279.04
IUPAC Name(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESNC(=O)c1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCC2
InChIInChI=1S/C12H12N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h4-5H,1-3H2,(H2,13,18)(H,14,15)(H,16,17)/p-1/b5-4+
InChIKeyIBRIYRXUASBBOC-SNAWJCMRSA-M
XLogP-0.42
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7659282
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 844207
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate (CID 7303293) is (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate is NC(=O)c1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCC2.
What is the InChIKey of (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is IBRIYRXUASBBOC-SNAWJCMRSA-M. The full InChI is InChI=1S/C12H12N2O4S/c13-11(18)10-6-2-1-3-7(6)19-12(10)14-8(15)4-5-9(16)17/h4-5H,1-3H2,(H2,13,18)(H,14,15)(H,16,17)/p-1/b5-4+.
What are the key properties of (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 279.30 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7303293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).