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

C18H23N3O2S — CID 8576625

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

N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 8576625) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 8576625
• Molecular Formula: C18H23N3O2S
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.15
• IUPAC Name: N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc3ncn(CC(=O)N[C@H](C)C4CC4)c(=O)c23)C1
• InChI: InChI=1S/C18H23N3O2S/c1-10-3-6-13-14(7-10)24-17-16(13)18(23)21(9-19-17)8-15(22)20-11(2)12-4-5-12/h9-12H,3-8H2,1-2H3,(H,20,22)/t10-,11-/m1/s1
• InChIKey: AUOBICHDLNIRLT-GHMZBOCLSA-N
• XLogP: 2.50
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 8576625) is N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)N[C@H](C)C4CC4)c(=O)c23)C1.

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

The InChIKey is AUOBICHDLNIRLT-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-10-3-6-13-14(7-10)24-17-16(13)18(23)21(9-19-17)8-15(22)20-11(2)12-4-5-12/h9-12H,3-8H2,1-2H3,(H,20,22)/t10-,11-/m1/s1.

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

N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclopropylethyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 8576625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).