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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Related Compounds

CID 54717619
CID 54717619
CID 9982928
CID 9982928
CID 9983767
CID 9983767
CID 10099107
CID 10099107
CID 10411208
CID 10411208
CID 10433871
CID 10433871
CID 58762709
CID 58762709
CID 90934396
CID 90934396
CID 90958449
CID 90958449
CID 91003953
CID 91003953
CID 91043898
CID 91043898
CID 91141327
CID 91141327

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).