ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate

C15H18N4O2S — CID 56693351

IUPACethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate
SMILESCCOC(=O)C1=C(SCC)N=C(Nc2ccccc2)N=CN1
InChIInChI=1S/C15H18N4O2S/c1-3-21-14(20)12-13(22-4-2)19-15(17-10-16-12)18-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyGYDQPZBOFSSOFZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.57
Rot. Bonds5

About ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate

ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate (PubChem CID 56693351) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate
PubChem CID56693351
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate
SMILESCCOC(=O)C1=C(SCC)N=C(Nc2ccccc2)N=CN1
InChIInChI=1S/C15H18N4O2S/c1-3-21-14(20)12-13(22-4-2)19-15(17-10-16-12)18-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,18,19)
InChIKeyGYDQPZBOFSSOFZ-UHFFFAOYSA-N
XLogP2.57
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate 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

ethyl 2-anilino-5-methyl-6H-1,3-thiazine-4-carboxylate
CID 10754942
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-anilino-4-methyl-1,3-selenazole-5-carboxylate
CID 135084017
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338
ethyl 5-anilino-2-ethyl-1H-pyrrole-3-carboxylate
CID 86228816
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl (E)-3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoate
CID 15053530
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 3060103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate?
The IUPAC name of ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate (CID 56693351) is ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate.
What is the SMILES notation for ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate?
The canonical SMILES for ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate is CCOC(=O)C1=C(SCC)N=C(Nc2ccccc2)N=CN1.
What is the InChIKey of ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate?
The InChIKey is GYDQPZBOFSSOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-21-14(20)12-13(22-4-2)19-15(17-10-16-12)18-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H2,16,17,18,19).
What are the key properties of ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate?
ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-6-ethylsulfanyl-1H-1,3,5-triazepine-7-carboxylate is sourced from PubChem (CID 56693351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).