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

C22H25N3O2S2 — CID 3655836

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

N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide (PubChem CID 3655836) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
• PubChem CID: 3655836
• Molecular Formula: C22H25N3O2S2
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.14
• IUPAC Name: N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
• SMILES: CCOc1ccccc1NC(=O)C(C)Sc1ncnc2sc3c(c12)CCC(C)C3
• InChI: InChI=1S/C22H25N3O2S2/c1-4-27-17-8-6-5-7-16(17)25-20(26)14(3)28-21-19-15-10-9-13(2)11-18(15)29-22(19)24-12-23-21/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,26)
• InChIKey: QBZYOASESVUHLA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide (CID 3655836) is N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide is CCOc1ccccc1NC(=O)C(C)Sc1ncnc2sc3c(c12)CCC(C)C3.

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

The InChIKey is QBZYOASESVUHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-27-17-8-6-5-7-16(17)25-20(26)14(3)28-21-19-15-10-9-13(2)11-18(15)29-22(19)24-12-23-21/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,26).

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

N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide has a molecular weight of 427.60 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 3655836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).