[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C25H20N4O5S — CID 55424899

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCC(=O)N(CC#N)c4ccccc4)c(=O)c3s2)cc1
InChIInChI=1S/C25H20N4O5S/c1-33-19-9-7-17(8-10-19)21-13-20-24(35-21)25(32)28(16-27-20)14-23(31)34-15-22(30)29(12-11-26)18-5-3-2-4-6-18/h2-10,13,16H,12,14-15H2,1H3
InChIKeyFRFORNPJKIRCOW-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.23
Rot. Bonds8

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 55424899) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID55424899
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCC(=O)N(CC#N)c4ccccc4)c(=O)c3s2)cc1
InChIInChI=1S/C25H20N4O5S/c1-33-19-9-7-17(8-10-19)21-13-20-24(35-21)25(32)28(16-27-20)14-23(31)34-15-22(30)29(12-11-26)18-5-3-2-4-6-18/h2-10,13,16H,12,14-15H2,1H3
InChIKeyFRFORNPJKIRCOW-UHFFFAOYSA-N
XLogP3.23
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 55424899) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is COc1ccc(-c2cc3ncn(CC(=O)OCC(=O)N(CC#N)c4ccccc4)c(=O)c3s2)cc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is FRFORNPJKIRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-33-19-9-7-17(8-10-19)21-13-20-24(35-21)25(32)28(16-27-20)14-23(31)34-15-22(30)29(12-11-26)18-5-3-2-4-6-18/h2-10,13,16H,12,14-15H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 488.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 55424899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).