N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C23H27N3O4S — CID 27895919

About N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 27895919) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 27895919
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: CCOc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1OCC
• InChI: InChI=1S/C23H27N3O4S/c1-3-29-17-10-9-15(13-18(17)30-4-2)25-20(27)11-12-26-14-24-22-21(23(26)28)16-7-5-6-8-19(16)31-22/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,25,27)
• InChIKey: FWITWUNKZFPCFI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 27895919) is N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CCOc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1OCC.

What is the InChIKey of N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is FWITWUNKZFPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-29-17-10-9-15(13-18(17)30-4-2)25-20(27)11-12-26-14-24-22-21(23(26)28)16-7-5-6-8-19(16)31-22/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,25,27).

What are the key properties of N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 441.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-diethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 27895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).