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

C24H25N3O2S — CID 1063766

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C24H25N3O2S/c1-16(2)25-23(28)20-14-19(26-24(29)22-8-5-13-30-22)9-10-21(20)27-12-11-17-6-3-4-7-18(17)15-27/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyGQEFLYNVDTWNKF-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.70
Rot. Bonds5

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 1063766) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID1063766
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C24H25N3O2S/c1-16(2)25-23(28)20-14-19(26-24(29)22-8-5-13-30-22)9-10-21(20)27-12-11-17-6-3-4-7-18(17)15-27/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyGQEFLYNVDTWNKF-UHFFFAOYSA-N
XLogP4.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.70
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-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 1063766) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide is CC(C)NC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is GQEFLYNVDTWNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16(2)25-23(28)20-14-19(26-24(29)22-8-5-13-30-22)9-10-21(20)27-12-11-17-6-3-4-7-18(17)15-27/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 4.70, 5 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-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1063766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).