6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione

C22H27ClN4O4S — CID 91043898

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
SMILESCCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3
InChIKeyBGRPNQITDXNARZ-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.89
Rot. Bonds8

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione (PubChem CID 91043898) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
PubChem CID91043898
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
SMILESCCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3
InChIKeyBGRPNQITDXNARZ-UHFFFAOYSA-N
XLogP3.89
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
CID 54717619
6-Cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 9982928
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 9983767
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione
CID 10099107
6-Cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 10411208
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10433871
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
CID 58762709
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90934396
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90958449
Methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 91003953
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91141327
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91336776

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione (CID 91043898) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione is CCn1nnnc1SC1C(=O)CC(CCc2ccc(OC)c(Cl)c2)(C2CCCC2)OC1=O.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The InChIKey is BGRPNQITDXNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-3-27-21(24-25-26-27)32-19-17(28)13-22(31-20(19)29,15-6-4-5-7-15)11-10-14-8-9-18(30-2)16(23)12-14/h8-9,12,15,19H,3-7,10-11,13H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione has a molecular weight of 479.00 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 91043898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).