N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

C26H22N4O5S — CID 15989047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H22N4O5S/c27-13-18-4-1-2-5-19(18)15-30-20-9-11-36-24(20)25(32)29(26(30)33)10-3-6-23(31)28-14-17-7-8-21-22(12-17)35-16-34-21/h1-2,4-5,7-9,11-12H,3,6,10,14-16H2,(H,28,31)
InChIKeyYOHKCGGXEYBWGL-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.97
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (PubChem CID 15989047) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
PubChem CID15989047
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESN#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21
InChIInChI=1S/C26H22N4O5S/c27-13-18-4-1-2-5-19(18)15-30-20-9-11-36-24(20)25(32)29(26(30)33)10-3-6-23(31)28-14-17-7-8-21-22(12-17)35-16-34-21/h1-2,4-5,7-9,11-12H,3,6,10,14-16H2,(H,28,31)
InChIKeyYOHKCGGXEYBWGL-UHFFFAOYSA-N
XLogP2.97
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (CID 15989047) is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The InChIKey is YOHKCGGXEYBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c27-13-18-4-1-2-5-19(18)15-30-20-9-11-36-24(20)25(32)29(26(30)33)10-3-6-23(31)28-14-17-7-8-21-22(12-17)35-16-34-21/h1-2,4-5,7-9,11-12H,3,6,10,14-16H2,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide has a molecular weight of 502.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[(2-cyanophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 15989047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).