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

C21H19N3O4S — CID 71624965

IUPAC2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCS(=O)(=O)C3)cc1
InChIInChI=1S/C21H19N3O4S/c25-19(26)12-14-6-8-16(9-7-14)22-21-17-10-11-29(27,28)13-18(17)23-20(24-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,25,26)(H,22,23,24)
InChIKeyQCABDBWIJNIZOA-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.99
Rot. Bonds5

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

2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 71624965) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID71624965
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCS(=O)(=O)C3)cc1
InChIInChI=1S/C21H19N3O4S/c25-19(26)12-14-6-8-16(9-7-14)22-21-17-10-11-29(27,28)13-18(17)23-20(24-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,25,26)(H,22,23,24)
InChIKeyQCABDBWIJNIZOA-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid (CID 71624965) is 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCS(=O)(=O)C3)cc1.
What is the InChIKey of 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is QCABDBWIJNIZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-19(26)12-14-6-8-16(9-7-14)22-21-17-10-11-29(27,28)13-18(17)23-20(24-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 409.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 71624965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).