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

C24H24N2O2S — CID 124938404

IUPAC(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C24H24N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h3-14,16,21-22H,15H2,1-2H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyPFWYGNHLVNLMTL-VXKWHMMOSA-N
MW404.54 g/mol
LogP5.32
Rot. Bonds5

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

(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 124938404) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID124938404
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C24H24N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h3-14,16,21-22H,15H2,1-2H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyPFWYGNHLVNLMTL-VXKWHMMOSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224636
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273492
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255
(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)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 124938404) is (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PFWYGNHLVNLMTL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-16(2)15-26-22(20-13-8-14-29-20)21(18-11-6-7-12-19(18)24(26)28)23(27)25-17-9-4-3-5-10-17/h3-14,16,21-22H,15H2,1-2H3,(H,25,27)/t21-,22-/m0/s1.
What are the key properties of (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 124938404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).