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

C19H19N3O3S — CID 18287021

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

pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 18287021) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
• PubChem CID: 18287021
• Molecular Formula: C19H19N3O3S
• Molecular Weight: 369.45 g/mol
• Exact Mass: 369.11
• IUPAC Name: pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
• SMILES: O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1ccccn1
• InChI: InChI=1S/C19H19N3O3S/c23-16(25-11-12-5-3-4-10-20-12)9-8-15-21-18(24)17-13-6-1-2-7-14(13)26-19(17)22-15/h3-5,10H,1-2,6-9,11H2,(H,21,22,24)
• InChIKey: OJNPYKCYEDNXIS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 18287021) is pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

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

The canonical SMILES for pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCc1ccccn1.

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

The InChIKey is OJNPYKCYEDNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-16(25-11-12-5-3-4-10-20-12)9-8-15-21-18(24)17-13-6-1-2-7-14(13)26-19(17)22-15/h3-5,10H,1-2,6-9,11H2,(H,21,22,24).

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

pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 369.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 18287021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).