(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H23N3O2S — CID 155527168

IUPAC(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C#N)cc2)[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O2S/c1-16(2)15-28-23(21-8-5-13-31-21)22(19-6-3-4-7-20(19)25(28)30)24(29)27-18-11-9-17(14-26)10-12-18/h3-13,16,22-23H,15H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyICQGHZLNNKFZOB-XZOQPEGZSA-N
MW429.55 g/mol
LogP5.20
Rot. Bonds5

About (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155527168) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155527168
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C#N)cc2)[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O2S/c1-16(2)15-28-23(21-8-5-13-31-21)22(19-6-3-4-7-20(19)25(28)30)24(29)27-18-11-9-17(14-26)10-12-18/h3-13,16,22-23H,15H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyICQGHZLNNKFZOB-XZOQPEGZSA-N
XLogP5.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-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 (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155527168) is (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C#N)cc2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ICQGHZLNNKFZOB-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16(2)15-28-23(21-8-5-13-31-21)22(19-6-3-4-7-20(19)25(28)30)24(29)27-18-11-9-17(14-26)10-12-18/h3-13,16,22-23H,15H2,1-2H3,(H,27,29)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155527168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).