cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

C18H22N2O3S — CID 1404943

About cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate

cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 1404943) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
• PubChem CID: 1404943
• Molecular Formula: C18H22N2O3S
• Molecular Weight: 346.45 g/mol
• Exact Mass: 346.14
• IUPAC Name: cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
• SMILES: C[C@H]1CCc2c(sc3ncn(CC(=O)OC4CCCC4)c(=O)c23)C1
• InChI: InChI=1S/C18H22N2O3S/c1-11-6-7-13-14(8-11)24-17-16(13)18(22)20(10-19-17)9-15(21)23-12-4-2-3-5-12/h10-12H,2-9H2,1H3/t11-/m0/s1
• InChIKey: FVOKMGNWMMORGL-NSHDSACASA-N
• XLogP: 3.07
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate (CID 1404943) is cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate.

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

The canonical SMILES for cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is C[C@H]1CCc2c(sc3ncn(CC(=O)OC4CCCC4)c(=O)c23)C1.

What is the InChIKey of cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate?

The InChIKey is FVOKMGNWMMORGL-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-6-7-13-14(8-11)24-17-16(13)18(22)20(10-19-17)9-15(21)23-12-4-2-3-5-12/h10-12H,2-9H2,1H3/t11-/m0/s1.

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

cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 346.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 1404943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).