2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid

C20H17N3O2S — CID 71625095

IUPAC2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CSC3)cc1
InChIInChI=1S/C20H17N3O2S/c24-18(25)10-13-6-8-15(9-7-13)21-20-16-11-26-12-17(16)22-19(23-20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,24,25)(H,21,22,23)
InChIKeyNBLRKWUABXQBSO-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.26
Rot. Bonds5

About 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid

2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 71625095) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID71625095
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CSC3)cc1
InChIInChI=1S/C20H17N3O2S/c24-18(25)10-13-6-8-15(9-7-13)21-20-16-11-26-12-17(16)22-19(23-20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,24,25)(H,21,22,23)
InChIKeyNBLRKWUABXQBSO-UHFFFAOYSA-N
XLogP4.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid (CID 71625095) is 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CSC3)cc1.
What is the InChIKey of 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is NBLRKWUABXQBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-18(25)10-13-6-8-15(9-7-13)21-20-16-11-26-12-17(16)22-19(23-20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 71625095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).