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

C28H31ClN2O5S — CID 91178758

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCCOc1ccc2nc(SC3C(=O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1
InChIInChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,25H,3-7,12-13,16H2,1-2H3,(H,30,31)
InChIKeyHABZBHNXIXAFTG-UHFFFAOYSA-N
MW543.09 g/mol
LogP6.16
Rot. Bonds9

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91178758) has the molecular formula C28H31ClN2O5S and a molecular weight of 543.09 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
PubChem CID91178758
Molecular FormulaC28H31ClN2O5S
Molecular Weight543.09 g/mol
Exact Mass542.16
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
SMILESCCOc1ccc2nc(SC3C(=O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1
InChIInChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,25H,3-7,12-13,16H2,1-2H3,(H,30,31)
InChIKeyHABZBHNXIXAFTG-UHFFFAOYSA-N
XLogP6.16
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.09
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione (CID 91178758) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-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-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is CCOc1ccc2nc(SC3C(=O)CC(CCc4ccc(OC)c(Cl)c4)(C4CCCC4)OC3=O)[nH]c2c1.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is HABZBHNXIXAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O5S/c1-3-35-19-9-10-21-22(15-19)31-27(30-21)37-25-23(32)16-28(36-26(25)33,18-6-4-5-7-18)13-12-17-8-11-24(34-2)20(29)14-17/h8-11,14-15,18,25H,3-7,12-13,16H2,1-2H3,(H,30,31).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 543.09 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 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-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91178758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).