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

C29H33ClN2O4S — CID 58762529

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C29H33ClN2O4S/c1-18(2)32-23-11-7-6-10-22(23)31-28(32)37-26-24(33)17-29(36-27(26)34,20-8-4-5-9-20)15-14-19-12-13-25(35-3)21(30)16-19/h6-7,10-13,16,18,20,33H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyJUBAMUMAKKXDBW-UHFFFAOYSA-N
MW541.11 g/mol
LogP7.65
Rot. Bonds8

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one (PubChem CID 58762529) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
PubChem CID58762529
Molecular FormulaC29H33ClN2O4S
Molecular Weight541.11 g/mol
Exact Mass540.18
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C29H33ClN2O4S/c1-18(2)32-23-11-7-6-10-22(23)31-28(32)37-26-24(33)17-29(36-27(26)34,20-8-4-5-9-20)15-14-19-12-13-25(35-3)21(30)16-19/h6-7,10-13,16,18,20,33H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyJUBAMUMAKKXDBW-UHFFFAOYSA-N
XLogP7.65
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 57.65
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]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one (CID 58762529) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccccc4n3C(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
The InChIKey is JUBAMUMAKKXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4S/c1-18(2)32-23-11-7-6-10-22(23)31-28(32)37-26-24(33)17-29(36-27(26)34,20-8-4-5-9-20)15-14-19-12-13-25(35-3)21(30)16-19/h6-7,10-13,16,18,20,33H,4-5,8-9,14-15,17H2,1-3H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one has a molecular weight of 541.11 g/mol, XLogP of 7.65, 8 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]-2-cyclopentyl-4-hydroxy-5-(1-propan-2-ylbenzimidazol-2-yl)sulfanyl-3H-pyran-6-one is sourced from PubChem (CID 58762529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).