2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H18ClN3OS — CID 78462665

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3OS/c1-12(25-19-21-16-7-6-15(20)10-17(16)22-19)18(24)23-9-8-13-4-2-3-5-14(13)11-23/h2-7,10,12H,8-9,11H2,1H3,(H,21,22)
InChIKeyBSIBAQISBSJPLR-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.28
Rot. Bonds3

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 78462665) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID78462665
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18ClN3OS/c1-12(25-19-21-16-7-6-15(20)10-17(16)22-19)18(24)23-9-8-13-4-2-3-5-14(13)11-23/h2-7,10,12H,8-9,11H2,1H3,(H,21,22)
InChIKeyBSIBAQISBSJPLR-UHFFFAOYSA-N
XLogP4.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
1-(2,3-dihydroindol-1-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 4819310
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 24597538
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 40668059
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42968538
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 78462665) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is BSIBAQISBSJPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-12(25-19-21-16-7-6-15(20)10-17(16)22-19)18(24)23-9-8-13-4-2-3-5-14(13)11-23/h2-7,10,12H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 371.89 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 78462665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).