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

C22H27ClN4O5S — CID 58762582

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

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one (PubChem CID 58762582) has the molecular formula C22H27ClN4O5S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one.

Molecular Properties

• Compound Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
• PubChem CID: 58762582
• Molecular Formula: C22H27ClN4O5S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnnn3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C22H27ClN4O5S/c1-27-21(24-25-26-27)33-19-16(28)12-22(32-20(19)29,14-6-4-5-7-14)9-8-13-10-15(23)18(31-3)11-17(13)30-2/h10-11,14,28H,4-9,12H2,1-3H3
• InChIKey: HSDGSEPZGIXNMA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one?

The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one (CID 58762582) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one.

What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one?

The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nnnn3C)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one?

The InChIKey is HSDGSEPZGIXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5S/c1-27-21(24-25-26-27)33-19-16(28)12-22(32-20(19)29,14-6-4-5-7-14)9-8-13-10-15(23)18(31-3)11-17(13)30-2/h10-11,14,28H,4-9,12H2,1-3H3.

What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one?

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one has a molecular weight of 495.00 g/mol, XLogP of 4.25, 8 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-4-hydroxy-5-(1-methyltetrazol-5-yl)sulfanyl-3H-pyran-6-one is sourced from PubChem (CID 58762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).