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

C14H12N2O4S — CID 50907930

IUPAC(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid
SMILESN#Cc1c(NC(=O)/C=C/C(=O)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H12N2O4S/c15-7-9-8-3-1-2-4-11(8)21-13(9)16-12(18)6-5-10(17)14(19)20/h5-6H,1-4H2,(H,16,18)(H,19,20)/b6-5+
InChIKeyHNYKCINDWQEAAS-AATRIKPKSA-N
MW304.33 g/mol
LogP1.65
Rot. Bonds4

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

(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid (PubChem CID 50907930) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid
PubChem CID50907930
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid
SMILESN#Cc1c(NC(=O)/C=C/C(=O)C(=O)O)sc2c1CCCC2
InChIInChI=1S/C14H12N2O4S/c15-7-9-8-3-1-2-4-11(8)21-13(9)16-12(18)6-5-10(17)14(19)20/h5-6H,1-4H2,(H,16,18)(H,19,20)/b6-5+
InChIKeyHNYKCINDWQEAAS-AATRIKPKSA-N
XLogP1.65
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid?
The IUPAC name of (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid (CID 50907930) is (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid.
What is the SMILES notation for (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid?
The canonical SMILES for (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid is N#Cc1c(NC(=O)/C=C/C(=O)C(=O)O)sc2c1CCCC2.
What is the InChIKey of (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid?
The InChIKey is HNYKCINDWQEAAS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12N2O4S/c15-7-9-8-3-1-2-4-11(8)21-13(9)16-12(18)6-5-10(17)14(19)20/h5-6H,1-4H2,(H,16,18)(H,19,20)/b6-5+.
What are the key properties of (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid?
(E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxopent-3-enoic acid is sourced from PubChem (CID 50907930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).