(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid

C15H16N2O3S — CID 6013831

IUPAC(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1
InChIInChI=1S/C15H16N2O3S/c1-2-9-3-4-10-11(8-16)15(21-12(10)7-9)17-13(18)5-6-14(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyKBEMPPDUIDFFHB-AATRIKPKSA-N
MW304.37 g/mol
LogP2.71
Rot. Bonds4

About (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 6013831) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID6013831
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1
InChIInChI=1S/C15H16N2O3S/c1-2-9-3-4-10-11(8-16)15(21-12(10)7-9)17-13(18)5-6-14(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyKBEMPPDUIDFFHB-AATRIKPKSA-N
XLogP2.71
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

hGCGR antagonist
CID 619101
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-4,5-dimethyl-2-thienyl)-3-(4-isopropylphenyl)acrylamide
CID 1220139
6-[(3-Cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4284571
6-[(6-Tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4601136
[(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-methylsulfanyl]-acetic acid
CID 646890
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-methylbutanamide
CID 800118
N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide
CID 3114323
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 729610
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4136079
(E)-4-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
CID 6016372
(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid
CID 50907930

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid (CID 6013831) is (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid is CCC1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1.
What is the InChIKey of (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is KBEMPPDUIDFFHB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-9-3-4-10-11(8-16)15(21-12(10)7-9)17-13(18)5-6-14(19)20/h5-6,9H,2-4,7H2,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6013831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).