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

C24H30N4O4S — CID 25271275

IUPACmethyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H30N4O4S/c1-31-23(29)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-33(30)21(20)22(27-24)25-19-7-12-32-13-8-19/h2-4,15-16,19H,5-14H2,1H3,(H,25,26,27)
InChIKeyVUWWIDOBJWADQQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.90
Rot. Bonds5

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

methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (PubChem CID 25271275) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
PubChem CID25271275
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Namemethyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H30N4O4S/c1-31-23(29)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-33(30)21(20)22(27-24)25-19-7-12-32-13-8-19/h2-4,15-16,19H,5-14H2,1H3,(H,25,26,27)
InChIKeyVUWWIDOBJWADQQ-UHFFFAOYSA-N
XLogP2.90
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (CID 25271275) is methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is COC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The InChIKey is VUWWIDOBJWADQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-31-23(29)18-4-2-3-17(15-18)16-5-10-28(11-6-16)24-26-20-9-14-33(30)21(20)22(27-24)25-19-7-12-32-13-8-19/h2-4,15-16,19H,5-14H2,1H3,(H,25,26,27).
What are the key properties of methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate has a molecular weight of 470.60 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 25271275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).