(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C28H33N3O4S2 — CID 98224636

IUPAC(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-5-30(6-2)37(34,35)21-15-13-20(14-16-21)29-27(32)25-22-10-7-8-11-23(22)28(33)31(18-19(3)4)26(25)24-12-9-17-36-24/h7-17,19,25-26H,5-6,18H2,1-4H3,(H,29,32)/t25-,26-/m0/s1
InChIKeyUUNGFYMMPSGBKS-UIOOFZCWSA-N
MW539.72 g/mol
LogP5.35
Rot. Bonds9

About (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 98224636) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID98224636
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC Name(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-5-30(6-2)37(34,35)21-15-13-20(14-16-21)29-27(32)25-22-10-7-8-11-23(22)28(33)31(18-19(3)4)26(25)24-12-9-17-36-24/h7-17,19,25-26H,5-6,18H2,1-4H3,(H,29,32)/t25-,26-/m0/s1
InChIKeyUUNGFYMMPSGBKS-UIOOFZCWSA-N
XLogP5.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273492
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
(3R,4R)-N-methoxy-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938622
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704652
(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 98224636) is (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1.
What is the InChIKey of (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UUNGFYMMPSGBKS-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-5-30(6-2)37(34,35)21-15-13-20(14-16-21)29-27(32)25-22-10-7-8-11-23(22)28(33)31(18-19(3)4)26(25)24-12-9-17-36-24/h7-17,19,25-26H,5-6,18H2,1-4H3,(H,29,32)/t25-,26-/m0/s1.
What are the key properties of (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 539.72 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 98224636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).