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

C21H17N3O3S — CID 7534618

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate (PubChem CID 7534618) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate.

Molecular Properties

• Compound Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate
• PubChem CID: 7534618
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate
• SMILES: O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc2ccccc2n1
• InChI: InChI=1S/C21H17N3O3S/c25-19-18-13-6-2-4-8-16(13)28-20(18)24-17(23-19)11-27-21(26)15-10-9-12-5-1-3-7-14(12)22-15/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,23,24,25)
• InChIKey: IGJBBEXEBOOATO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 quinoline-2-carboxylate?

The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate (CID 7534618) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate.

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

The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate is O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc2ccccc2n1.

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

The InChIKey is IGJBBEXEBOOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19-18-13-6-2-4-8-16(13)28-20(18)24-17(23-19)11-27-21(26)15-10-9-12-5-1-3-7-14(12)22-15/h1,3,5,7,9-10H,2,4,6,8,11H2,(H,23,24,25).

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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 quinoline-2-carboxylate is sourced from PubChem (CID 7534618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).