phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate

C24H19ClN2O3S — CID 16503216

IUPACphenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
SMILESO=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C24H19ClN2O3S/c25-19-11-12-21-20(13-19)26-24(27(21)14-17-7-3-1-4-8-17)31-16-23(29)30-15-22(28)18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKeyDMAJWLYIQSMVFH-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.26
Rot. Bonds8

About phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate

phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate (PubChem CID 16503216) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Namephenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
PubChem CID16503216
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Namephenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
SMILESO=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C24H19ClN2O3S/c25-19-11-12-21-20(13-19)26-24(27(21)14-17-7-3-1-4-8-17)31-16-23(29)30-15-22(28)18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKeyDMAJWLYIQSMVFH-UHFFFAOYSA-N
XLogP5.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503211
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
2-[[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16502325
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 3717247
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41168991
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate (CID 16503216) is phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate is O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
The InChIKey is DMAJWLYIQSMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c25-19-11-12-21-20(13-19)26-24(27(21)14-17-7-3-1-4-8-17)31-16-23(29)30-15-22(28)18-9-5-2-6-10-18/h1-13H,14-16H2.
What are the key properties of phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate?
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate has a molecular weight of 450.95 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 16503216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).