3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol

C16H14N2OS2 — CID 62874931

IUPAC3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCc1ccc2nc(SCc3sccc3C#CCO)[nH]c2c1
InChIInChI=1S/C16H14N2OS2/c1-11-4-5-13-14(9-11)18-16(17-13)21-10-15-12(3-2-7-19)6-8-20-15/h4-6,8-9,19H,7,10H2,1H3,(H,17,18)
InChIKeyMOTYMVVSUHZNFK-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.57
Rot. Bonds3

About 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol

3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62874931) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62874931
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCc1ccc2nc(SCc3sccc3C#CCO)[nH]c2c1
InChIInChI=1S/C16H14N2OS2/c1-11-4-5-13-14(9-11)18-16(17-13)21-10-15-12(3-2-7-19)6-8-20-15/h4-6,8-9,19H,7,10H2,1H3,(H,17,18)
InChIKeyMOTYMVVSUHZNFK-UHFFFAOYSA-N
XLogP3.57
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
CID 80613957
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
2-[6-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 4883267
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methyl-1H-benzimidazole
CID 104514375
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62874931) is 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol is Cc1ccc2nc(SCc3sccc3C#CCO)[nH]c2c1.
What is the InChIKey of 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is MOTYMVVSUHZNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-11-4-5-13-14(9-11)18-16(17-13)21-10-15-12(3-2-7-19)6-8-20-15/h4-6,8-9,19H,7,10H2,1H3,(H,17,18).
What are the key properties of 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 314.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62874931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).