2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C25H20N4O3S — CID 24879413

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)N/N=C/c3ccccc3)c(C)c12
InChIInChI=1S/C25H20N4O3S/c1-15-22-16(2)27-21(11-9-17-8-10-19-20(12-17)32-14-31-19)28-25(22)33-23(15)24(30)29-26-13-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,29,30)/b11-9+,26-13+
InChIKeyCDMMCKHKNNHRSH-YTLSUWDGSA-N
MW456.53 g/mol
LogP4.97
Rot. Bonds5

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24879413) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24879413
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)N/N=C/c3ccccc3)c(C)c12
InChIInChI=1S/C25H20N4O3S/c1-15-22-16(2)27-21(11-9-17-8-10-19-20(12-17)32-14-31-19)28-25(22)33-23(15)24(30)29-26-13-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,29,30)/b11-9+,26-13+
InChIKeyCDMMCKHKNNHRSH-YTLSUWDGSA-N
XLogP4.97
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24879482
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 89469445
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione
CID 24879483
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 6894162
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
2-N,4-N-bis[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 6031426
2-benzyl-N-[(E)-benzylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 39024482

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 24879413) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(C(=O)N/N=C/c3ccccc3)c(C)c12.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CDMMCKHKNNHRSH-YTLSUWDGSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-22-16(2)27-21(11-9-17-8-10-19-20(12-17)32-14-31-19)28-25(22)33-23(15)24(30)29-26-13-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,29,30)/b11-9+,26-13+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24879413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).