2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

C27H28Cl2N2O4S — CID 58762539

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,32H,3-6,11-12,15H2,1-2H3
InChIKeyQAYOQGFOBKUMMY-UHFFFAOYSA-N
MW547.50 g/mol
LogP7.26
Rot. Bonds7

About 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762539) has the molecular formula C27H28Cl2N2O4S and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762539
Molecular FormulaC27H28Cl2N2O4S
Molecular Weight547.50 g/mol
Exact Mass546.11
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,32H,3-6,11-12,15H2,1-2H3
InChIKeyQAYOQGFOBKUMMY-UHFFFAOYSA-N
XLogP7.26
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762539) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)ccc4n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is QAYOQGFOBKUMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4S/c1-31-21-9-8-18(28)14-20(21)30-26(31)36-24-22(32)15-27(35-25(24)33,17-5-3-4-6-17)12-11-16-7-10-23(34-2)19(29)13-16/h7-10,13-14,17,32H,3-6,11-12,15H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 547.50 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).