2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C21H18ClN3O3S — CID 156543992

IUPAC2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)CCC3)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-29(28)19(17)21(25-20)23-16-8-6-13(7-9-16)11-18(26)27/h1,3-4,6-9,12H,2,5,10-11H2,(H,26,27)(H,23,24,25)
InChIKeyVMRCAINOUYTQLI-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.22
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 156543992) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID156543992
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)CCC3)cc1
InChIInChI=1S/C21H18ClN3O3S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-29(28)19(17)21(25-20)23-16-8-6-13(7-9-16)11-18(26)27/h1,3-4,6-9,12H,2,5,10-11H2,(H,26,27)(H,23,24,25)
InChIKeyVMRCAINOUYTQLI-UHFFFAOYSA-N
XLogP4.22
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 156543992) is 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2S(=O)CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is VMRCAINOUYTQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-15-4-1-3-14(12-15)20-24-17-5-2-10-29(28)19(17)21(25-20)23-16-8-6-13(7-9-16)11-18(26)27/h1,3-4,6-9,12H,2,5,10-11H2,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 427.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 156543992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).