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

C19H22N4O4S — CID 71625228

IUPAC2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H22N4O4S/c24-17(25)10-23-8-6-14(7-9-23)20-19-15-11-28(26,27)12-16(15)21-18(22-19)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)(H,20,21,22)
InChIKeyNGZJGIMXWDOCJU-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.53
Rot. Bonds5

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

2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid (PubChem CID 71625228) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid
PubChem CID71625228
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H22N4O4S/c24-17(25)10-23-8-6-14(7-9-23)20-19-15-11-28(26,27)12-16(15)21-18(22-19)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)(H,20,21,22)
InChIKeyNGZJGIMXWDOCJU-UHFFFAOYSA-N
XLogP1.53
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid (CID 71625228) is 2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-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)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(Nc2nc(-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)amino]piperidin-1-yl]acetic acid?
The InChIKey is NGZJGIMXWDOCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-17(25)10-23-8-6-14(7-9-23)20-19-15-11-28(26,27)12-16(15)21-18(22-19)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)(H,20,21,22).
What are the key properties of 2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid?
2-[4-[(6,6-dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 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)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 71625228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).