4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

C23H21ClN4O4S2 — CID 4170435

About 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4170435) has the molecular formula C23H21ClN4O4S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 4170435
• Molecular Formula: C23H21ClN4O4S2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.07
• IUPAC Name: 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1
• InChI: InChI=1S/C23H21ClN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h5-9,11,13-14H,1-4,10,12H2,(H,31,32)
• InChIKey: FODHYZAOUNDDPV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 106.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 4170435) is 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1.

What is the InChIKey of 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is FODHYZAOUNDDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S2/c24-15-5-6-18-25-16(9-19(29)27(18)11-15)12-34-23-26-17-7-8-33-20(17)21(30)28(23)10-13-1-3-14(4-2-13)22(31)32/h5-9,11,13-14H,1-4,10,12H2,(H,31,32).

What are the key properties of 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid?

4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 517.03 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4170435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).