2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide

C20H22N4OS — CID 10338921

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12
InChIInChI=1S/C20H22N4OS/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24/h1-7H,8-13H2,(H2,21,25)(H,22,23)
InChIKeyVXXMGEDEKBPKOI-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 10338921) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide
PubChem CID10338921
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12
InChIInChI=1S/C20H22N4OS/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24/h1-7H,8-13H2,(H2,21,25)(H,22,23)
InChIKeyVXXMGEDEKBPKOI-UHFFFAOYSA-N
XLogP2.95
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 10338921) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(CSCCN3CCc4ccccc4C3)nc12.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is VXXMGEDEKBPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c21-20(25)16-6-3-7-17-19(16)23-18(22-17)13-26-11-10-24-9-8-14-4-1-2-5-15(14)12-24/h1-7H,8-13H2,(H2,21,25)(H,22,23).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 10338921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).