3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C28H32ClN3O5S — CID 91378633

IUPAC3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15,30H2,1-3H3
InChIKeyAYJXPBUHVAOWEL-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.36
Rot. Bonds8

About 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 91378633) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID91378633
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC Name3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15,30H2,1-3H3
InChIKeyAYJXPBUHVAOWEL-UHFFFAOYSA-N
XLogP5.36
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91074545
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91174771
2-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-3H-benzimidazole-5-carboxylic acid
CID 10053816
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
CID 11249793
3-(5-Chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 11342172
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
CID 11387617
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762431
5-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762655
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-3-[(5-chloro-1-methyl-1H-benzimidazol-2-yl)thio]-6-cyclopentyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 58762691
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90770712
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
CID 90881879
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-phenylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
CID 90953688

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 91378633) is 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(N)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is AYJXPBUHVAOWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-32-21-9-8-18(30)13-20(21)31-27(32)38-25-22(33)15-28(37-26(25)34,17-6-4-5-7-17)11-10-16-12-19(29)24(36-3)14-23(16)35-2/h8-9,12-14,17,25H,4-7,10-11,15,30H2,1-3H3.
What are the key properties of 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 558.10 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-methylbenzimidazol-2-yl)sulfanyl-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91378633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).