N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide

C27H23N3O3S — CID 1014141

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H23N3O3S/c1-32-23-12-11-16(13-24(23)33-2)22-14-19(17-7-3-5-9-21(17)29-22)26(31)30-27-20(15-28)18-8-4-6-10-25(18)34-27/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3,(H,30,31)
InChIKeyVRWHFOUMTHNDGM-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.98
Rot. Bonds5

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 1014141) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID1014141
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC
InChIInChI=1S/C27H23N3O3S/c1-32-23-12-11-16(13-24(23)33-2)22-14-19(17-7-3-5-9-21(17)29-22)26(31)30-27-20(15-28)18-8-4-6-10-25(18)34-27/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3,(H,30,31)
InChIKeyVRWHFOUMTHNDGM-UHFFFAOYSA-N
XLogP5.98
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide 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 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 1014141) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is VRWHFOUMTHNDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-32-23-12-11-16(13-24(23)33-2)22-14-19(17-7-3-5-9-21(17)29-22)26(31)30-27-20(15-28)18-8-4-6-10-25(18)34-27/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3,(H,30,31).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1014141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).