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

C22H28N2O2S — CID 124938523

IUPAC(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1
InChIInChI=1S/C22H28N2O2S/c1-5-15(4)23-21(25)19-16-9-6-7-10-17(16)22(26)24(13-14(2)3)20(19)18-11-8-12-27-18/h6-12,14-15,19-20H,5,13H2,1-4H3,(H,23,25)/t15-,19-,20-/m0/s1
InChIKeyVOGZOQZBHKOREB-YSSFQJQWSA-N
MW384.55 g/mol
LogP4.60
Rot. Bonds6

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

(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 124938523) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID124938523
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1
InChIInChI=1S/C22H28N2O2S/c1-5-15(4)23-21(25)19-16-9-6-7-10-17(16)22(26)24(13-14(2)3)20(19)18-11-8-12-27-18/h6-12,14-15,19-20H,5,13H2,1-4H3,(H,23,25)/t15-,19-,20-/m0/s1
InChIKeyVOGZOQZBHKOREB-YSSFQJQWSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 22549297
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411
(3S,4S)-N-(4-methylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92704652
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549373
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701141

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 124938523) is (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1.
What is the InChIKey of (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VOGZOQZBHKOREB-YSSFQJQWSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-15(4)23-21(25)19-16-9-6-7-10-17(16)22(26)24(13-14(2)3)20(19)18-11-8-12-27-18/h6-12,14-15,19-20H,5,13H2,1-4H3,(H,23,25)/t15-,19-,20-/m0/s1.
What are the key properties of (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 124938523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).