ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate

C25H22ClFN3O5S+ — CID 163617938

About ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate

ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate (PubChem CID 163617938) has the molecular formula C25H22ClFN3O5S+ and a molecular weight of 530.99 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate
• PubChem CID: 163617938
• Molecular Formula: C25H22ClFN3O5S+
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.09
• IUPAC Name: ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate
• SMILES: CCOC(=O)c1ccc(COCc2csc3[nH+]c(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C25H21ClFN3O5S/c1-2-35-25(33)16-6-3-14(4-7-16)11-34-12-17-13-36-24-20(17)22(31)29-21(30-24)23(32)28-10-15-5-8-19(27)18(26)9-15/h3-9,13H,2,10-12H2,1H3,(H,28,32)(H,29,30,31)/p+1
• InChIKey: HLOPVNAJHXIQKB-UHFFFAOYSA-O
• XLogP: 4.02
• TPSA: 111.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate?

The IUPAC name of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate (CID 163617938) is ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate?

The canonical SMILES for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate is CCOC(=O)c1ccc(COCc2csc3[nH+]c(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)cc1.

What is the InChIKey of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate?

The InChIKey is HLOPVNAJHXIQKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClFN3O5S/c1-2-35-25(33)16-6-3-14(4-7-16)11-34-12-17-13-36-24-20(17)22(31)29-21(30-24)23(32)28-10-15-5-8-19(27)18(26)9-15/h3-9,13H,2,10-12H2,1H3,(H,28,32)(H,29,30,31)/p+1.

What are the key properties of ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate?

ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate has a molecular weight of 530.99 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-1-ium-5-yl]methoxymethyl]benzoate is sourced from PubChem (CID 163617938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).