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

C23H28N4O4S — CID 58117546

IUPAC3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C23H28N4O4S/c28-22(29)17-3-1-2-16(14-17)15-4-9-27(10-5-15)23-25-19-8-13-32(30)20(19)21(26-23)24-18-6-11-31-12-7-18/h1-3,14-15,18H,4-13H2,(H,28,29)(H,24,25,26)
InChIKeyXMWMNALDVTWGCK-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.81
Rot. Bonds5

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

3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid (PubChem CID 58117546) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid
PubChem CID58117546
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C23H28N4O4S/c28-22(29)17-3-1-2-16(14-17)15-4-9-27(10-5-15)23-25-19-8-13-32(30)20(19)21(26-23)24-18-6-11-31-12-7-18/h1-3,14-15,18H,4-13H2,(H,28,29)(H,24,25,26)
InChIKeyXMWMNALDVTWGCK-UHFFFAOYSA-N
XLogP2.81
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid (CID 58117546) is 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid is O=C(O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid?
The InChIKey is XMWMNALDVTWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-22(29)17-3-1-2-16(14-17)15-4-9-27(10-5-15)23-25-19-8-13-32(30)20(19)21(26-23)24-18-6-11-31-12-7-18/h1-3,14-15,18H,4-13H2,(H,28,29)(H,24,25,26).
What are the key properties of 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid?
3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid has a molecular weight of 456.57 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 58117546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).