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

C21H19N3O4S — CID 71624964

IUPAC2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H19N3O4S/c25-18(26)13-14-8-10-16(11-9-14)22-21-19-17(7-4-12-29(19,27)28)23-20(24-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,25,26)(H,22,23,24)
InChIKeyLKPAOLJJSTXDIZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.23
Rot. Bonds5

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

2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 71624964) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID71624964
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H19N3O4S/c25-18(26)13-14-8-10-16(11-9-14)22-21-19-17(7-4-12-29(19,27)28)23-20(24-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,25,26)(H,22,23,24)
InChIKeyLKPAOLJJSTXDIZ-UHFFFAOYSA-N
XLogP3.23
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid with MolForge

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Related Compounds

N-Tert-Butyl-2-{4-[(5,5-Dioxido-2-Phenyl-7,8-Dihydro-6h-Thiopyrano[3,2-D]pyrimidin-4-Yl)amino]phenyl}acetamide
CID 71463568
N-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 71625461
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
2-(4-(5-Ethyl-6-methyl-2-(5-(methylthio)thiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54586994
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)acetamide
CID 71625092
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)-N-propylacetamide
CID 71625350
2-(4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54580135
2-[4-[(2-Phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]phenyl]acetic acid
CID 71624845
2-[4-[(2-Phenylquinazolin-4-yl)amino]phenyl]acetic acid
CID 71624960
2-[4-[(2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624963
2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid (CID 71624964) is 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is LKPAOLJJSTXDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-18(26)13-14-8-10-16(11-9-14)22-21-19-17(7-4-12-29(19,27)28)23-20(24-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 409.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 71624964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).