N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C22H29N3O5S — CID 41245874

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 41245874) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
• PubChem CID: 41245874
• Molecular Formula: C22H29N3O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1OC
• InChI: InChI=1S/C22H29N3O5S/c1-29-18-8-7-15(13-19(18)30-2)9-10-23-20(27)14-31-21-16-5-3-4-6-17(16)25(11-12-26)22(28)24-21/h7-8,13,26H,3-6,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: ZHDVJLIMBLQCJJ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 41245874) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(=O)n(CCO)c3c2CCCC3)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?

The InChIKey is ZHDVJLIMBLQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-18-8-7-15(13-19(18)30-2)9-10-23-20(27)14-31-21-16-5-3-4-6-17(16)25(11-12-26)22(28)24-21/h7-8,13,26H,3-6,9-12,14H2,1-2H3,(H,23,27).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41245874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).