methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate

C20H20N2O2S2 — CID 44638046

About methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate

methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate (PubChem CID 44638046) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
• PubChem CID: 44638046
• Molecular Formula: C20H20N2O2S2
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.10
• IUPAC Name: methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CSc2ncnc3sc4c(c23)CCC(C)C4)cc1
• InChI: InChI=1S/C20H20N2O2S2/c1-12-3-8-15-16(9-12)26-19-17(15)18(21-11-22-19)25-10-13-4-6-14(7-5-13)20(23)24-2/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: OBMISMHYPUOLAL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 52.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate (CID 44638046) is methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate.

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

The canonical SMILES for methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncnc3sc4c(c23)CCC(C)C4)cc1.

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

The InChIKey is OBMISMHYPUOLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-12-3-8-15-16(9-12)26-19-17(15)18(21-11-22-19)25-10-13-4-6-14(7-5-13)20(23)24-2/h4-7,11-12H,3,8-10H2,1-2H3.

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

methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate has a molecular weight of 384.53 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 44638046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).