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

C23H23N3O3S — CID 3905355

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate (PubChem CID 3905355) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate
• PubChem CID: 3905355
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate
• SMILES: CC1CCc2c(sc3nc(COC(=O)CCc4c[nH]c5ccccc45)[nH]c(=O)c23)C1
• InChI: InChI=1S/C23H23N3O3S/c1-13-6-8-16-18(10-13)30-23-21(16)22(28)25-19(26-23)12-29-20(27)9-7-14-11-24-17-5-3-2-4-15(14)17/h2-5,11,13,24H,6-10,12H2,1H3,(H,25,26,28)
• InChIKey: IYXXGJVXOICREG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate (CID 3905355) is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate.

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

The canonical SMILES for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate is CC1CCc2c(sc3nc(COC(=O)CCc4c[nH]c5ccccc45)[nH]c(=O)c23)C1.

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

The InChIKey is IYXXGJVXOICREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-6-8-16-18(10-13)30-23-21(16)22(28)25-19(26-23)12-29-20(27)9-7-14-11-24-17-5-3-2-4-15(14)17/h2-5,11,13,24H,6-10,12H2,1H3,(H,25,26,28).

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 421.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3905355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).