N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H28N4O3S2 — CID 5207218

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H28N4O3S2/c1-3-32(29,30)27-15-17-9-5-4-8-16(17)14-21(27)23(28)26-20(12-13-31-2)22-24-18-10-6-7-11-19(18)25-22/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyUKFMDLYCBNNHFE-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.25
Rot. Bonds8

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 5207218) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID5207218
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H28N4O3S2/c1-3-32(29,30)27-15-17-9-5-4-8-16(17)14-21(27)23(28)26-20(12-13-31-2)22-24-18-10-6-7-11-19(18)25-22/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyUKFMDLYCBNNHFE-UHFFFAOYSA-N
XLogP3.25
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
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N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
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CID 119855271
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 5207218) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC(CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UKFMDLYCBNNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-32(29,30)27-15-17-9-5-4-8-16(17)14-21(27)23(28)26-20(12-13-31-2)22-24-18-10-6-7-11-19(18)25-22/h4-11,20-21H,3,12-15H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 5207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).