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

C18H25N3O2S2 — CID 44639703

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

N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 44639703) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 44639703
• Molecular Formula: C18H25N3O2S2
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.14
• IUPAC Name: N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCCCN(C)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C18H25N3O2S2/c1-4-5-8-21(3)14(22)10-24-18-19-16(23)15-12-7-6-11(2)9-13(12)25-17(15)20-18/h11H,4-10H2,1-3H3,(H,19,20,23)
• InChIKey: TZPZKRDYXUCREU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 44639703) is N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCCN(C)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is TZPZKRDYXUCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-4-5-8-21(3)14(22)10-24-18-19-16(23)15-12-7-6-11(2)9-13(12)25-17(15)20-18/h11H,4-10H2,1-3H3,(H,19,20,23).

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

N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 379.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-methyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 44639703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).