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

C24H28N4O4S — CID 163889908

IUPACmethyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILES[H]/N=C(/c1nc(N2CCC(c3ccc(C(=O)OC)cc3)CC2)nc2c1S(=O)CC2)C1(CO)CC1
InChIInChI=1S/C24H28N4O4S/c1-32-22(30)17-4-2-15(3-5-17)16-6-11-28(12-7-16)23-26-18-8-13-33(31)20(18)19(27-23)21(25)24(14-29)9-10-24/h2-5,16,25,29H,6-14H2,1H3/b25-21-
InChIKeyQARAHLCEQARAOZ-DAFNUICNSA-N
MW468.58 g/mol
LogP2.45
Rot. Bonds6

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

methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (PubChem CID 163889908) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
PubChem CID163889908
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Namemethyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
SMILES[H]/N=C(/c1nc(N2CCC(c3ccc(C(=O)OC)cc3)CC2)nc2c1S(=O)CC2)C1(CO)CC1
InChIInChI=1S/C24H28N4O4S/c1-32-22(30)17-4-2-15(3-5-17)16-6-11-28(12-7-16)23-26-18-8-13-33(31)20(18)19(27-23)21(25)24(14-29)9-10-24/h2-5,16,25,29H,6-14H2,1H3/b25-21-
InChIKeyQARAHLCEQARAOZ-DAFNUICNSA-N
XLogP2.45
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (CID 163889908) is methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is [H]/N=C(/c1nc(N2CCC(c3ccc(C(=O)OC)cc3)CC2)nc2c1S(=O)CC2)C1(CO)CC1.
What is the InChIKey of methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
The InChIKey is QARAHLCEQARAOZ-DAFNUICNSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-32-22(30)17-4-2-15(3-5-17)16-6-11-28(12-7-16)23-26-18-8-13-33(31)20(18)19(27-23)21(25)24(14-29)9-10-24/h2-5,16,25,29H,6-14H2,1H3/b25-21-.
What are the key properties of methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?
methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate has a molecular weight of 468.58 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[1-(hydroxymethyl)cyclopropanecarboximidoyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 163889908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).