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

C23H27ClN2O4S — CID 91069776

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nccn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,20H,3-6,9-10,14H2,1-2H3
InChIKeyGSYPNUIGLKNSBT-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.62
Rot. Bonds7

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione (PubChem CID 91069776) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione
PubChem CID91069776
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nccn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,20H,3-6,9-10,14H2,1-2H3
InChIKeyGSYPNUIGLKNSBT-UHFFFAOYSA-N
XLogP4.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione (CID 91069776) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nccn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione?
The InChIKey is GSYPNUIGLKNSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,20H,3-6,9-10,14H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methylimidazol-2-yl)sulfanyloxane-2,4-dione has a molecular weight of 463.00 g/mol, XLogP of 4.62, 7 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-methylimidazol-2-yl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 91069776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).