(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H20N2O3S2 — CID 1079743

IUPAC(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-15-8-10-18(11-9-15)22-21(24)19-13-16-5-2-3-6-17(16)14-23(19)28(25,26)20-7-4-12-27-20/h2-12,19H,13-14H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyCCWOLWAORPOSJY-IBGZPJMESA-N
MW412.54 g/mol
LogP3.81
Rot. Bonds4

About (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 1079743) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID1079743
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H20N2O3S2/c1-15-8-10-18(11-9-15)22-21(24)19-13-16-5-2-3-6-17(16)14-23(19)28(25,26)20-7-4-12-27-20/h2-12,19H,13-14H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyCCWOLWAORPOSJY-IBGZPJMESA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55938579
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 1079743) is (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CCWOLWAORPOSJY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15-8-10-18(11-9-15)22-21(24)19-13-16-5-2-3-6-17(16)14-23(19)28(25,26)20-7-4-12-27-20/h2-12,19H,13-14H2,1H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 1079743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).