6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione

C27H29ClN2O4S — CID 90975535

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,24H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30)
InChIKeyPPNBIHWNZOWQHY-UHFFFAOYSA-N
MW513.06 g/mol
LogP6.07
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 90975535) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
PubChem CID90975535
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,24H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30)
InChIKeyPPNBIHWNZOWQHY-UHFFFAOYSA-N
XLogP6.07
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (CID 90975535) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4c(C)cccc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is PPNBIHWNZOWQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-16-6-5-9-20-23(16)30-26(29-20)35-24-21(31)15-27(34-25(24)32,18-7-3-4-8-18)13-12-17-10-11-22(33-2)19(28)14-17/h5-6,9-11,14,18,24H,3-4,7-8,12-13,15H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 513.06 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 90975535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).