N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22N2O3S2 — CID 23931129

IUPACN-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H22N2O3S2/c1-2-23(19-11-4-3-5-12-19)22(25)20-15-17-9-6-7-10-18(17)16-24(20)29(26,27)21-13-8-14-28-21/h3-14,20H,2,15-16H2,1H3
InChIKeyVTIYSHMXRGHWTR-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.92
Rot. Bonds5

About N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 23931129) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID23931129
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC NameN-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN(C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C22H22N2O3S2/c1-2-23(19-11-4-3-5-12-19)22(25)20-15-17-9-6-7-10-18(17)16-24(20)29(26,27)21-13-8-14-28-21/h3-14,20H,2,15-16H2,1H3
InChIKeyVTIYSHMXRGHWTR-UHFFFAOYSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide 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

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55344197
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 55937757
(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 98193798
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
(3S)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55940174

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 23931129) is N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN(C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VTIYSHMXRGHWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-2-23(19-11-4-3-5-12-19)22(25)20-15-17-9-6-7-10-18(17)16-24(20)29(26,27)21-13-8-14-28-21/h3-14,20H,2,15-16H2,1H3.
What are the key properties of N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 23931129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).