2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C25H24ClN3OS — CID 3951001

IUPAC2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1C
InChIInChI=1S/C25H24ClN3OS/c1-4-12-28-17(2)13-21(18(28)3)24(30)16-31-25-27-22-14-20(26)10-11-23(22)29(25)15-19-8-6-5-7-9-19/h4-11,13-14H,1,12,15-16H2,2-3H3
InChIKeyIYTRPHYMAKGEDZ-UHFFFAOYSA-N
MW450.01 g/mol
LogP6.32
Rot. Bonds8

About 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 3951001) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID3951001
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1C
InChIInChI=1S/C25H24ClN3OS/c1-4-12-28-17(2)13-21(18(28)3)24(30)16-31-25-27-22-14-20(26)10-11-23(22)29(25)15-19-8-6-5-7-9-19/h4-11,13-14H,1,12,15-16H2,2-3H3
InChIKeyIYTRPHYMAKGEDZ-UHFFFAOYSA-N
XLogP6.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
3-benzyl-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2124688
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2082382
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
7-chloro-2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 42015397
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 3951001) is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1C.
What is the InChIKey of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is IYTRPHYMAKGEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-4-12-28-17(2)13-21(18(28)3)24(30)16-31-25-27-22-14-20(26)10-11-23(22)29(25)15-19-8-6-5-7-9-19/h4-11,13-14H,1,12,15-16H2,2-3H3.
What are the key properties of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 450.01 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3951001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).