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

C22H24N2O3S2 — CID 6914757

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

propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 6914757) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
• PubChem CID: 6914757
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
• SMILES: CC1CCc2c(sc3nc(SCC(=O)OC(C)C)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C22H24N2O3S2/c1-13(2)27-18(25)12-28-22-23-20-19(16-10-9-14(3)11-17(16)29-20)21(26)24(22)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: ZTMIESJSZLLGEX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 6914757) is propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is CC1CCc2c(sc3nc(SCC(=O)OC(C)C)n(-c4ccccc4)c(=O)c23)C1.

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

The InChIKey is ZTMIESJSZLLGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-13(2)27-18(25)12-28-22-23-20-19(16-10-9-14(3)11-17(16)29-20)21(26)24(22)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.

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

propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 428.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 6914757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).