[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate

C19H18N2O5S — CID 140561848

IUPAC[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1
InChIInChI=1S/C19H18N2O5S/c1-2-25-19(23)26-13-4-5-14-15(10-20)18(27-16(14)9-13)21-17(22)6-3-12-7-8-24-11-12/h3,6-8,11,13H,2,4-5,9H2,1H3,(H,21,22)/b6-3+
InChIKeyKILRQZSHYYUSRR-ZZXKWVIFSA-N
MW386.43 g/mol
LogP3.90
Rot. Bonds5

About [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate

[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate (PubChem CID 140561848) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate
PubChem CID140561848
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1
InChIInChI=1S/C19H18N2O5S/c1-2-25-19(23)26-13-4-5-14-15(10-20)18(27-16(14)9-13)21-17(22)6-3-12-7-8-24-11-12/h3,6-8,11,13H,2,4-5,9H2,1H3,(H,21,22)/b6-3+
InChIKeyKILRQZSHYYUSRR-ZZXKWVIFSA-N
XLogP3.90
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate 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

[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 66943888
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
CID 87212815
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 87212545
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate
CID 87212668
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate
CID 66943319
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 87212638
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 87212859
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
CID 66942167
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-(2-methylpropyl)carbamate
CID 87212396
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66944083
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
CID 87212690
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate?
The IUPAC name of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate (CID 140561848) is [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate?
The canonical SMILES for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate is CCOC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3ccoc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate?
The InChIKey is KILRQZSHYYUSRR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-2-25-19(23)26-13-4-5-14-15(10-20)18(27-16(14)9-13)21-17(22)6-3-12-7-8-24-11-12/h3,6-8,11,13H,2,4-5,9H2,1H3,(H,21,22)/b6-3+.
What are the key properties of [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate?
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate has a molecular weight of 386.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] ethyl carbonate is sourced from PubChem (CID 140561848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).