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

C19H18N2O3S — CID 2409356

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate (PubChem CID 2409356) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
• PubChem CID: 2409356
• Molecular Formula: C19H18N2O3S
• Molecular Weight: 354.43 g/mol
• Exact Mass: 354.10
• IUPAC Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
• InChI: InChI=1S/C19H18N2O3S/c1-11-6-8-12(9-7-11)19(23)24-10-15-20-17(22)16-13-4-2-3-5-14(13)25-18(16)21-15/h6-9H,2-5,10H2,1H3,(H,20,21,22)
• InChIKey: NLLWDTKVJFTPPJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.43
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate (CID 2409356) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate.

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

The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.

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

The InChIKey is NLLWDTKVJFTPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-6-8-12(9-7-11)19(23)24-10-15-20-17(22)16-13-4-2-3-5-14(13)25-18(16)21-15/h6-9H,2-5,10H2,1H3,(H,20,21,22).

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 2409356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).