6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione

C29H33ClN2O4S — CID 90881879

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
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/h6-7,10-13,16,18,20,26H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyROBBVIZSLAUETL-UHFFFAOYSA-N
MW541.11 g/mol
LogP6.82
Rot. Bonds8

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione (PubChem CID 90881879) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
PubChem CID90881879
Molecular FormulaC29H33ClN2O4S
Molecular Weight541.11 g/mol
Exact Mass540.18
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione
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/h6-7,10-13,16,18,20,26H,4-5,8-9,14-15,17H2,1-3H3
InChIKeyROBBVIZSLAUETL-UHFFFAOYSA-N
XLogP6.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91292237
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90975535
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91178758
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136593528
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91347249
3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]oxane-2,4-dione
CID 11399040
6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91040624
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 90775823
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 58762709
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazol-2-ylsulfanyl)-3H-pyran-6-one
CID 58762503
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91380619

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione (CID 90881879) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccccc4n3C(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
The InChIKey is ROBBVIZSLAUETL-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/h6-7,10-13,16,18,20,26H,4-5,8-9,14-15,17H2,1-3H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione has a molecular weight of 541.11 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-propan-2-ylbenzimidazol-2-yl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 90881879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).