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

C21H17N3O4S — CID 7504325

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7504325) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

• Compound Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
• PubChem CID: 7504325
• Molecular Formula: C21H17N3O4S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.09
• IUPAC Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
• SMILES: O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc(=O)c2ccccc2[nH]1
• InChI: InChI=1S/C21H17N3O4S/c25-15-9-14(22-13-7-3-1-5-11(13)15)21(27)28-10-17-23-19(26)18-12-6-2-4-8-16(12)29-20(18)24-17/h1,3,5,7,9H,2,4,6,8,10H2,(H,22,25)(H,23,24,26)
• InChIKey: NHLWDDFWQPYVRU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 104.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
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 4-oxo-1H-quinoline-2-carboxylate?

The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate (CID 7504325) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-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 4-oxo-1H-quinoline-2-carboxylate?

The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate is O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc(=O)c2ccccc2[nH]1.

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

The InChIKey is NHLWDDFWQPYVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-15-9-14(22-13-7-3-1-5-11(13)15)21(27)28-10-17-23-19(26)18-12-6-2-4-8-16(12)29-20(18)24-17/h1,3,5,7,9H,2,4,6,8,10H2,(H,22,25)(H,23,24,26).

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 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 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7504325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).