4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C24H20N4O4S — CID 11619541

IUPAC4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIInChI=1S/C24H20N4O4S/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32)
InChIKeyXCEAKWSNYWVHBQ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.19
Rot. Bonds7

About 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11619541) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11619541
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIInChI=1S/C24H20N4O4S/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32)
InChIKeyXCEAKWSNYWVHBQ-UHFFFAOYSA-N
XLogP3.19
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-Oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11496709
4-[[6-[(4-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11503290
4-[[4-Oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11540282
4-[[6-[(3-Chlorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11554178
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[4-Oxo-6-(pyridin-4-ylmethylcarbamoyl)pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11604052
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
4-[[6-[(3-Methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11662242
4-[[6-(Benzylcarbamoyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11668791
2-[4-[(2-Butyl-4-oxopyrido[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzoic acid
CID 44210254
4-[[6-[(3,4-Difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11532488
Tert-butyl 4-[[4-oxo-6-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate
CID 69752116

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11619541) is 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is CSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1.
What is the InChIKey of 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is XCEAKWSNYWVHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 460.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methylsulfanylphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11619541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).