2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one

C22H18ClN5O2S2 — CID 24558182

About 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one

2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 24558182) has the molecular formula C22H18ClN5O2S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
• PubChem CID: 24558182
• Molecular Formula: C22H18ClN5O2S2
• Molecular Weight: 484.01 g/mol
• Exact Mass: 483.06
• IUPAC Name: 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
• SMILES: Cc1sc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)nc(N)c2c1C
• InChI: InChI=1S/C22H18ClN5O2S2/c1-11-12(2)32-20-18(11)19(24)26-17(27-20)10-31-22-25-16-8-13(23)5-6-15(16)21(29)28(22)9-14-4-3-7-30-14/h3-8H,9-10H2,1-2H3,(H2,24,26,27)
• InChIKey: GJCMBACHCUHQML-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 99.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one?

The IUPAC name of 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one (CID 24558182) is 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one.

What is the SMILES notation for 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one?

The canonical SMILES for 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one is Cc1sc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)nc(N)c2c1C.

What is the InChIKey of 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one?

The InChIKey is GJCMBACHCUHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S2/c1-11-12(2)32-20-18(11)19(24)26-17(27-20)10-31-22-25-16-8-13(23)5-6-15(16)21(29)28(22)9-14-4-3-7-30-14/h3-8H,9-10H2,1-2H3,(H2,24,26,27).

What are the key properties of 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one?

2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 484.01 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 24558182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).