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

C14H13N2O3S- — CID 2139766

IUPAC(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
SMILESC/C(=C/C(=O)[O-])C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H14N2O3S/c1-8(6-12(17)18)13(19)16-14-10(7-15)9-4-2-3-5-11(9)20-14/h6H,2-5H2,1H3,(H,16,19)(H,17,18)/p-1/b8-6-
InChIKeyHFWUHKFWQLSUDZ-VURMDHGXSA-M
MW289.34 g/mol
LogP1.13
Rot. Bonds3

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

(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate (PubChem CID 2139766) has the molecular formula C14H13N2O3S- and a molecular weight of 289.34 g/mol. Its IUPAC name is (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
PubChem CID2139766
Molecular FormulaC14H13N2O3S-
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate
SMILESC/C(=C/C(=O)[O-])C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C14H14N2O3S/c1-8(6-12(17)18)13(19)16-14-10(7-15)9-4-2-3-5-11(9)20-14/h6H,2-5H2,1H3,(H,16,19)(H,17,18)/p-1/b8-6-
InChIKeyHFWUHKFWQLSUDZ-VURMDHGXSA-M
XLogP1.13
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxy-2-methylpropanamide
CID 103029098
N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4585696

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate (CID 2139766) is (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate is C/C(=C/C(=O)[O-])C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate?
The InChIKey is HFWUHKFWQLSUDZ-VURMDHGXSA-M. The full InChI is InChI=1S/C14H14N2O3S/c1-8(6-12(17)18)13(19)16-14-10(7-15)9-4-2-3-5-11(9)20-14/h6H,2-5H2,1H3,(H,16,19)(H,17,18)/p-1/b8-6-.
What are the key properties of (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate?
(Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate has a molecular weight of 289.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 2139766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).