4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid

C23H28N4O5S — CID 46912845

IUPAC4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C23H28N4O5S/c28-22(29)15-1-3-17(4-2-15)32-18-5-10-27(11-6-18)23-25-19-9-14-33(30)20(19)21(26-23)24-16-7-12-31-13-8-16/h1-4,16,18H,5-14H2,(H,28,29)(H,24,25,26)
InChIKeyORZZNUXNGOAYHT-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.48
Rot. Bonds6

About 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid

4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid (PubChem CID 46912845) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid
PubChem CID46912845
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C23H28N4O5S/c28-22(29)15-1-3-17(4-2-15)32-18-5-10-27(11-6-18)23-25-19-9-14-33(30)20(19)21(26-23)24-16-7-12-31-13-8-16/h1-4,16,18H,5-14H2,(H,28,29)(H,24,25,26)
InChIKeyORZZNUXNGOAYHT-UHFFFAOYSA-N
XLogP2.48
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid (CID 46912845) is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid is O=C(O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid?
The InChIKey is ORZZNUXNGOAYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c28-22(29)15-1-3-17(4-2-15)32-18-5-10-27(11-6-18)23-25-19-9-14-33(30)20(19)21(26-23)24-16-7-12-31-13-8-16/h1-4,16,18H,5-14H2,(H,28,29)(H,24,25,26).
What are the key properties of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid?
4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid has a molecular weight of 472.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 46912845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).