methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H17N3O3S — CID 2146732

IUPACmethyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccncc2)sc2c1CCCC2
InChIInChI=1S/C19H17N3O3S/c1-25-19(24)16-14-4-2-3-5-15(14)26-18(16)22-17(23)13(11-20)10-12-6-8-21-9-7-12/h6-10H,2-5H2,1H3,(H,22,23)/b13-10+
InChIKeyGKOMVMMEGCBXQP-JLHYYAGUSA-N
MW367.43 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2146732) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2146732
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccncc2)sc2c1CCCC2
InChIInChI=1S/C19H17N3O3S/c1-25-19(24)16-14-4-2-3-5-15(14)26-18(16)22-17(23)13(11-20)10-12-6-8-21-9-7-12/h6-10H,2-5H2,1H3,(H,22,23)/b13-10+
InChIKeyGKOMVMMEGCBXQP-JLHYYAGUSA-N
XLogP3.35
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2146732) is methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccncc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GKOMVMMEGCBXQP-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-19(24)16-14-4-2-3-5-15(14)26-18(16)22-17(23)13(11-20)10-12-6-8-21-9-7-12/h6-10H,2-5H2,1H3,(H,22,23)/b13-10+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-pyridin-4-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2146732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).