6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H17ClFN3O3S2 — CID 170772203

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772203) has the molecular formula C22H17ClFN3O3S2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 170772203
• Molecular Formula: C22H17ClFN3O3S2
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.04
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
• SMILES: COc1cc(-c2cc3[nH]c(=O)n(-c4cncc(C)c4/C(C)=C\S)c(=O)c3s2)c(Cl)cc1F
• InChI: InChI=1S/C22H17ClFN3O3S2/c1-10-7-25-8-16(19(10)11(2)9-31)27-21(28)20-15(26-22(27)29)6-18(32-20)12-4-17(30-3)14(24)5-13(12)23/h4-9,31H,1-3H3,(H,26,29)/b11-9-
• InChIKey: DPEBTIVNZNRTPQ-LUAWRHEFSA-N
• XLogP: 5.20
• TPSA: 76.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772203) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(-c2cc3[nH]c(=O)n(-c4cncc(C)c4/C(C)=C\S)c(=O)c3s2)c(Cl)cc1F.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is DPEBTIVNZNRTPQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S2/c1-10-7-25-8-16(19(10)11(2)9-31)27-21(28)20-15(26-22(27)29)6-18(32-20)12-4-17(30-3)14(24)5-13(12)23/h4-9,31H,1-3H3,(H,26,29)/b11-9-.

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 489.98 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).