[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

C19H18N2O4S — CID 3963303

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESN#Cc1c(NC(=O)COC(=O)C=Cc2ccco2)sc2c1CCCCC2
InChIInChI=1S/C19H18N2O4S/c20-11-15-14-6-2-1-3-7-16(14)26-19(15)21-17(22)12-25-18(23)9-8-13-5-4-10-24-13/h4-5,8-10H,1-3,6-7,12H2,(H,21,22)
InChIKeyIOBXNJFFUXUQTD-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.68
Rot. Bonds5

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 3963303) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID3963303
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESN#Cc1c(NC(=O)COC(=O)C=Cc2ccco2)sc2c1CCCCC2
InChIInChI=1S/C19H18N2O4S/c20-11-15-14-6-2-1-3-7-16(14)26-19(15)21-17(22)12-25-18(23)9-8-13-5-4-10-24-13/h4-5,8-10H,1-3,6-7,12H2,(H,21,22)
InChIKeyIOBXNJFFUXUQTD-UHFFFAOYSA-N
XLogP3.68
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860531
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3933795
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6213404
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
CID 4534053
[2-[(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010077
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020944
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607868
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880661
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2441320
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2462752

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (CID 3963303) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is N#Cc1c(NC(=O)COC(=O)C=Cc2ccco2)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is IOBXNJFFUXUQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-11-15-14-6-2-1-3-7-16(14)26-19(15)21-17(22)12-25-18(23)9-8-13-5-4-10-24-13/h4-5,8-10H,1-3,6-7,12H2,(H,21,22).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3963303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).