N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide

C23H28N4O2S — CID 86958567

About N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide

N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide (PubChem CID 86958567) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide
• PubChem CID: 86958567
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide
• SMILES: CCN(C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)C(C)c1cccnc1
• InChI: InChI=1S/C23H28N4O2S/c1-4-27(15(3)16-6-5-11-24-13-16)20(28)10-9-19-25-22(29)21-17-8-7-14(2)12-18(17)30-23(21)26-19/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,25,26,29)
• InChIKey: VZTSJLOMIVPHBG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide (CID 86958567) is N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide.

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

The canonical SMILES for N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide is CCN(C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)C(C)c1cccnc1.

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

The InChIKey is VZTSJLOMIVPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-27(15(3)16-6-5-11-24-13-16)20(28)10-9-19-25-22(29)21-17-8-7-14(2)12-18(17)30-23(21)26-19/h5-6,11,13-15H,4,7-10,12H2,1-3H3,(H,25,26,29).

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

N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide is sourced from PubChem (CID 86958567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).