10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H18N4O3S3 — CID 46647991

About 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 46647991) has the molecular formula C22H18N4O3S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

• Compound Name: 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• PubChem CID: 46647991
• Molecular Formula: C22H18N4O3S3
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.05
• IUPAC Name: 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• SMILES: CC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
• InChI: InChI=1S/C22H18N4O3S3/c1-10(17-23-18(27)15-12(9-30-19(15)24-17)13-6-4-8-29-13)31-22-25-20-16(21(28)26(22)2)11-5-3-7-14(11)32-20/h4,6,8-10H,3,5,7H2,1-2H3,(H,23,24,27)
• InChIKey: VTDJNPVOAFGMQH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The IUPAC name of 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 46647991) is 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

What is the SMILES notation for 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The canonical SMILES for 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.

What is the InChIKey of 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

The InChIKey is VTDJNPVOAFGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S3/c1-10(17-23-18(27)15-12(9-30-19(15)24-17)13-6-4-8-29-13)31-22-25-20-16(21(28)26(22)2)11-5-3-7-14(11)32-20/h4,6,8-10H,3,5,7H2,1-2H3,(H,23,24,27).

What are the key properties of 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?

10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 482.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 46647991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).