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

C20H24N2O2S — CID 15992262

IUPAC2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C20H24N2O2S/c1-13(2)10-11-21-19(23)17-14-7-4-5-8-15(14)20(24)22(3)18(17)16-9-6-12-25-16/h4-9,12-13,17-18H,10-11H2,1-3H3,(H,21,23)
InChIKeyNDDCAUFLATXOBO-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.82
Rot. Bonds5

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

2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15992262) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15992262
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C20H24N2O2S/c1-13(2)10-11-21-19(23)17-14-7-4-5-8-15(14)20(24)22(3)18(17)16-9-6-12-25-16/h4-9,12-13,17-18H,10-11H2,1-3H3,(H,21,23)
InChIKeyNDDCAUFLATXOBO-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 15992262) is 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1.
What is the InChIKey of 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NDDCAUFLATXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-13(2)10-11-21-19(23)17-14-7-4-5-8-15(14)20(24)22(3)18(17)16-9-6-12-25-16/h4-9,12-13,17-18H,10-11H2,1-3H3,(H,21,23).
What are the key properties of 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15992262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).