2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C23H24N2O2S2 — CID 22549297

IUPAC2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cccs1
InChIInChI=1S/C23H24N2O2S2/c1-15(2)14-25-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(25)27)22(26)24-13-16-7-5-11-28-16/h3-12,15,20-21H,13-14H2,1-2H3,(H,24,26)
InChIKeyZAKOPOJNDBBRJY-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.06
Rot. Bonds6

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

2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549297) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549297
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cccs1
InChIInChI=1S/C23H24N2O2S2/c1-15(2)14-25-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(25)27)22(26)24-13-16-7-5-11-28-16/h3-12,15,20-21H,13-14H2,1-2H3,(H,24,26)
InChIKeyZAKOPOJNDBBRJY-UHFFFAOYSA-N
XLogP5.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(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-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549295
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
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
(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
2-(2-methylpropyl)-1-oxo-N-(4-phenylbutan-2-yl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549325

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 22549297) is 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cccs1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZAKOPOJNDBBRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-15(2)14-25-21(19-10-6-12-29-19)20(17-8-3-4-9-18(17)23(25)27)22(26)24-13-16-7-5-11-28-16/h3-12,15,20-21H,13-14H2,1-2H3,(H,24,26).
What are the key properties of 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).