6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione

C25H34ClN5O5S — CID 10099107

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione (PubChem CID 10099107) has the molecular formula C25H34ClN5O5S and a molecular weight of 552.10 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione
• PubChem CID: 10099107
• Molecular Formula: C25H34ClN5O5S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.20
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3CCN(C)C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H34ClN5O5S/c1-30(2)11-12-31-24(27-28-29-31)37-22-19(32)15-25(36-23(22)33,17-7-5-6-8-17)10-9-16-13-18(26)21(35-4)14-20(16)34-3/h13-14,17,22H,5-12,15H2,1-4H3
• InChIKey: NMQJEYFDIKQFHO-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 108.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione (CID 10099107) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnnn3CCN(C)C)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione?

The InChIKey is NMQJEYFDIKQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O5S/c1-30(2)11-12-31-24(27-28-29-31)37-22-19(32)15-25(36-23(22)33,17-7-5-6-8-17)10-9-16-13-18(26)21(35-4)14-20(16)34-3/h13-14,17,22H,5-12,15H2,1-4H3.

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione has a molecular weight of 552.10 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione is sourced from PubChem (CID 10099107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).