(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate

C15H15N2O3S- — CID 7659282

IUPAC(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESN#Cc1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C15H16N2O3S/c16-9-11-10-5-3-1-2-4-6-12(10)21-15(11)17-13(18)7-8-14(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)/p-1/b8-7+
InChIKeyQVCOOENEXPULTC-BQYQJAHWSA-M
MW303.36 g/mol
LogP1.52
Rot. Bonds3

About (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate

(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 7659282) has the molecular formula C15H15N2O3S- and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID7659282
Molecular FormulaC15H15N2O3S-
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESN#Cc1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C15H16N2O3S/c16-9-11-10-5-3-1-2-4-6-12(10)21-15(11)17-13(18)7-8-14(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)/p-1/b8-7+
InChIKeyQVCOOENEXPULTC-BQYQJAHWSA-M
XLogP1.52
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 3119913
(E)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoate
CID 6951833
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
CID 2139766
(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7303293
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate (CID 7659282) is (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate is N#Cc1c(NC(=O)/C=C/C(=O)[O-])sc2c1CCCCCC2.
What is the InChIKey of (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is QVCOOENEXPULTC-BQYQJAHWSA-M. The full InChI is InChI=1S/C15H16N2O3S/c16-9-11-10-5-3-1-2-4-6-12(10)21-15(11)17-13(18)7-8-14(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)/p-1/b8-7+.
What are the key properties of (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate?
(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 7659282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).