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

C22H25N3O2S2 — CID 112773830

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

N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 112773830) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 112773830
• Molecular Formula: C22H25N3O2S2
• Molecular Weight: 427.60 g/mol
• Exact Mass: 427.14
• IUPAC Name: N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S2/c1-14(20(26)24(2)13-15-9-5-4-6-10-15)28-22-23-19-18(21(27)25(22)3)16-11-7-8-12-17(16)29-19/h4-6,9-10,14H,7-8,11-13H2,1-3H3
• InChIKey: XIPHAXPCFRJADD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 112773830) is N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N(C)Cc1ccccc1.

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

The InChIKey is XIPHAXPCFRJADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-14(20(26)24(2)13-15-9-5-4-6-10-15)28-22-23-19-18(21(27)25(22)3)16-11-7-8-12-17(16)29-19/h4-6,9-10,14H,7-8,11-13H2,1-3H3.

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

N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 427.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 112773830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).