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

C23H30N2O2S — CID 22549250

IUPACN-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(C)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C23H30N2O2S/c1-5-6-13-24(4)23(27)20-17-10-7-8-11-18(17)22(26)25(15-16(2)3)21(20)19-12-9-14-28-19/h7-12,14,16,20-21H,5-6,13,15H2,1-4H3
InChIKeyPBGZFRCPCBGRBJ-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.94
Rot. Bonds7

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

N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549250) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549250
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(C)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C23H30N2O2S/c1-5-6-13-24(4)23(27)20-17-10-7-8-11-18(17)22(26)25(15-16(2)3)21(20)19-12-9-14-28-19/h7-12,14,16,20-21H,5-6,13,15H2,1-4H3
InChIKeyPBGZFRCPCBGRBJ-UHFFFAOYSA-N
XLogP4.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549250) is N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(C)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PBGZFRCPCBGRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-6-13-24(4)23(27)20-17-10-7-8-11-18(17)22(26)25(15-16(2)3)21(20)19-12-9-14-28-19/h7-12,14,16,20-21H,5-6,13,15H2,1-4H3.
What are the key properties of N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).