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

C23H29ClN4O5S — CID 54689562

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2cc(Cl)c(OC)cc2OC)(C2CCCC2)OC1=O
InChIInChI=1S/C23H29ClN4O5S/c1-4-28-22(25-26-27-28)34-20-17(29)13-23(33-21(20)30,15-7-5-6-8-15)10-9-14-11-16(24)19(32-3)12-18(14)31-2/h11-12,15,29H,4-10,13H2,1-3H3
InChIKeyPYHXGVWHCOBOIK-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.73
Rot. Bonds9

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one (PubChem CID 54689562) has the molecular formula C23H29ClN4O5S and a molecular weight of 509.03 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
PubChem CID54689562
Molecular FormulaC23H29ClN4O5S
Molecular Weight509.03 g/mol
Exact Mass508.15
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one
SMILESCCn1nnnc1SC1=C(O)CC(CCc2cc(Cl)c(OC)cc2OC)(C2CCCC2)OC1=O
InChIInChI=1S/C23H29ClN4O5S/c1-4-28-22(25-26-27-28)34-20-17(29)13-23(33-21(20)30,15-7-5-6-8-15)10-9-14-11-16(24)19(32-3)12-18(14)31-2/h11-12,15,29H,4-10,13H2,1-3H3
InChIKeyPYHXGVWHCOBOIK-UHFFFAOYSA-N
XLogP4.73
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one (CID 54689562) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one is CCn1nnnc1SC1=C(O)CC(CCc2cc(Cl)c(OC)cc2OC)(C2CCCC2)OC1=O.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is PYHXGVWHCOBOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5S/c1-4-28-22(25-26-27-28)34-20-17(29)13-23(33-21(20)30,15-7-5-6-8-15)10-9-14-11-16(24)19(32-3)12-18(14)31-2/h11-12,15,29H,4-10,13H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 509.03 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-(1-ethyltetrazol-5-yl)sulfanyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54689562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).