[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate

C22H24N4O3S — CID 24769126

IUPAC[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C)C2
InChIInChI=1S/C22H24N4O3S/c1-14-8-9-24-12-16(14)5-7-20(27)25-21-18(11-23)17-6-4-15(10-19(17)30-21)13-29-22(28)26(2)3/h5,7-9,12,15H,4,6,10,13H2,1-3H3,(H,25,27)/b7-5+
InChIKeyQPRZVYFAKJBZLT-FNORWQNLSA-N
MW424.53 g/mol
LogP3.78
Rot. Bonds5

About [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate

[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate (PubChem CID 24769126) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
PubChem CID24769126
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
SMILESCc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C)C2
InChIInChI=1S/C22H24N4O3S/c1-14-8-9-24-12-16(14)5-7-20(27)25-21-18(11-23)17-6-4-15(10-19(17)30-21)13-29-22(28)26(2)3/h5,7-9,12,15H,4,6,10,13H2,1-3H3,(H,25,27)/b7-5+
InChIKeyQPRZVYFAKJBZLT-FNORWQNLSA-N
XLogP3.78
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate 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 [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate (CID 24769126) is [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC(COC(=O)N(C)C)C2.
What is the InChIKey of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate?
The InChIKey is QPRZVYFAKJBZLT-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-8-9-24-12-16(14)5-7-20(27)25-21-18(11-23)17-6-4-15(10-19(17)30-21)13-29-22(28)26(2)3/h5,7-9,12,15H,4,6,10,13H2,1-3H3,(H,25,27)/b7-5+.
What are the key properties of [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate?
[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate has a molecular weight of 424.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 24769126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).