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

C21H25ClN4O4S — CID 91574311

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C21H25ClN4O4S/c1-26-20(23-24-25-26)31-18-16(27)12-21(30-19(18)28,14-5-3-4-6-14)10-9-13-7-8-17(29-2)15(22)11-13/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3
InChIKeyIGUUNGRBJZTGJP-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.41
Rot. Bonds7

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione (PubChem CID 91574311) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
PubChem CID91574311
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3C)C(=O)O2)cc1Cl
InChIInChI=1S/C21H25ClN4O4S/c1-26-20(23-24-25-26)31-18-16(27)12-21(30-19(18)28,14-5-3-4-6-14)10-9-13-7-8-17(29-2)15(22)11-13/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3
InChIKeyIGUUNGRBJZTGJP-UHFFFAOYSA-N
XLogP3.41
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione (CID 91574311) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione?
The InChIKey is IGUUNGRBJZTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-26-20(23-24-25-26)31-18-16(27)12-21(30-19(18)28,14-5-3-4-6-14)10-9-13-7-8-17(29-2)15(22)11-13/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione has a molecular weight of 464.98 g/mol, XLogP of 3.41, 7 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-methyltetrazol-5-yl)sulfanyloxane-2,4-dione is sourced from PubChem (CID 91574311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).