2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one

C22H28N4O4S — CID 54689577

IUPAC2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,27H,3-7,12-14H2,1-2H3
InChIKeyIIHBCYNIIZOFNE-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.07
Rot. Bonds8

About 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one

2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54689577) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
PubChem CID54689577
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,27H,3-7,12-14H2,1-2H3
InChIKeyIIHBCYNIIZOFNE-UHFFFAOYSA-N
XLogP4.07
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one (CID 54689577) is 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is CCn1nnnc1SC1=C(O)CC(CCc2ccc(OC)cc2)(C2CCCC2)OC1=O.
What is the InChIKey of 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is IIHBCYNIIZOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-3-26-21(23-24-25-26)31-19-18(27)14-22(30-20(19)28,16-6-4-5-7-16)13-12-15-8-10-17(29-2)11-9-15/h8-11,16,27H,3-7,12-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one?
2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 444.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).