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

C24H29N3O2S2 — CID 23409921

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

N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 23409921) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 23409921
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CCc1cccc(CC)c1NC(=O)C(C)Sc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C24H29N3O2S2/c1-5-15-8-7-9-16(6-2)20(15)25-21(28)14(4)30-24-26-22(29)19-17-11-10-13(3)12-18(17)31-23(19)27-24/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,25,28)(H,26,27,29)
• InChIKey: MYMONMILHBYDCK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 23409921) is N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CCc1cccc(CC)c1NC(=O)C(C)Sc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is MYMONMILHBYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-5-15-8-7-9-16(6-2)20(15)25-21(28)14(4)30-24-26-22(29)19-17-11-10-13(3)12-18(17)31-23(19)27-24/h7-9,13-14H,5-6,10-12H2,1-4H3,(H,25,28)(H,26,27,29).

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

N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 455.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23409921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).