N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide

C25H27N3O2S — CID 1063185

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2S/c1-17(2)15-26-24(29)21-14-20(27-25(30)23-8-5-13-31-23)9-10-22(21)28-12-11-18-6-3-4-7-19(18)16-28/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySUSDTBUOAUHIBZ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.95
Rot. Bonds6

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 1063185) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID1063185
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2S/c1-17(2)15-26-24(29)21-14-20(27-25(30)23-8-5-13-31-23)9-10-22(21)28-12-11-18-6-3-4-7-19(18)16-28/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySUSDTBUOAUHIBZ-UHFFFAOYSA-N
XLogP4.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 1063185) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide is CC(C)CNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is SUSDTBUOAUHIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(2)15-26-24(29)21-14-20(27-25(30)23-8-5-13-31-23)9-10-22(21)28-12-11-18-6-3-4-7-19(18)16-28/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylpropylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1063185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).