N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C17H16N4O2S — CID 9409226

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O2S/c1-9-11(3)24-17-15(9)16(18-7-19-17)21-20-10(2)12-4-5-13-14(6-12)23-8-22-13/h4-7H,8H2,1-3H3,(H,18,19,21)/b20-10-
InChIKeyDVNLPIFFDLSYEP-JMIUGGIZSA-N
MW340.41 g/mol
LogP3.87
Rot. Bonds3

About N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 9409226) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID9409226
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O2S/c1-9-11(3)24-17-15(9)16(18-7-19-17)21-20-10(2)12-4-5-13-14(6-12)23-8-22-13/h4-7H,8H2,1-3H3,(H,18,19,21)/b20-10-
InChIKeyDVNLPIFFDLSYEP-JMIUGGIZSA-N
XLogP3.87
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.87
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'}

Analyze N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

5,6-dimethyl-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 7966291
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 26036412
2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
CID 135758737
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 9409163
1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
CID 8826670
5,6-dimethyl-N-(pentan-3-ylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 9409217
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824188
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
CID 17387798
4-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26399930
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 9409226) is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is C/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DVNLPIFFDLSYEP-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9-11(3)24-17-15(9)16(18-7-19-17)21-20-10(2)12-4-5-13-14(6-12)23-8-22-13/h4-7H,8H2,1-3H3,(H,18,19,21)/b20-10-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 340.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9409226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).