N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C17H22N4OS — CID 41012845

About N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 41012845) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 41012845
• Molecular Formula: C17H22N4OS
• Molecular Weight: 330.46 g/mol
• Exact Mass: 330.15
• IUPAC Name: N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
• SMILES: C[C@@H]1CCc2c(sc3ncnc(N(C)CC(=O)NC4CC4)c23)C1
• InChI: InChI=1S/C17H22N4OS/c1-10-3-6-12-13(7-10)23-17-15(12)16(18-9-19-17)21(2)8-14(22)20-11-4-5-11/h9-11H,3-8H2,1-2H3,(H,20,22)/t10-/m1/s1
• InChIKey: ITCUTLGXIMUCJK-SNVBAGLBSA-N
• XLogP: 2.53
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 41012845) is N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is C[C@@H]1CCc2c(sc3ncnc(N(C)CC(=O)NC4CC4)c23)C1.

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

The InChIKey is ITCUTLGXIMUCJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10-3-6-12-13(7-10)23-17-15(12)16(18-9-19-17)21(2)8-14(22)20-11-4-5-11/h9-11H,3-8H2,1-2H3,(H,20,22)/t10-/m1/s1.

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

N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 41012845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).