2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid

C18H20N4O4S — CID 71625227

IUPAC2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H20N4O4S/c23-16(24)10-21-6-8-22(9-7-21)18-14-11-27(25,26)12-15(14)19-17(20-18)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,23,24)
InChIKeyBWRKSSVDYYDCFK-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.78
Rot. Bonds4

About 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid

2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 71625227) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
PubChem CID71625227
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C18H20N4O4S/c23-16(24)10-21-6-8-22(9-7-21)18-14-11-27(25,26)12-15(14)19-17(20-18)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,23,24)
InChIKeyBWRKSSVDYYDCFK-UHFFFAOYSA-N
XLogP0.78
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid (CID 71625227) is 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1.
What is the InChIKey of 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is BWRKSSVDYYDCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-16(24)10-21-6-8-22(9-7-21)18-14-11-27(25,26)12-15(14)19-17(20-18)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,23,24).
What are the key properties of 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 388.45 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 71625227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).