methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate

C14H14N2O2S — CID 4079675

IUPACmethyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate
SMILESC/N=C(/Nc1ccc(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-15-13(10-6-4-3-5-7-10)16-12-9-8-11(19-12)14(17)18-2/h3-9H,1-2H3,(H,15,16)
InChIKeyRATWZQKSROWBEY-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.02
Rot. Bonds3

About methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate

methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate (PubChem CID 4079675) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate
PubChem CID4079675
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate
SMILESC/N=C(/Nc1ccc(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-15-13(10-6-4-3-5-7-10)16-12-9-8-11(19-12)14(17)18-2/h3-9H,1-2H3,(H,15,16)
InChIKeyRATWZQKSROWBEY-UHFFFAOYSA-N
XLogP3.02
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-benzamido-3-methylthiophene-2-carboxylate
CID 2078477
methyl 5-[[C-(4-chlorophenyl)-N-methylcarbonimidoyl]amino]thiophene-2-carboxylate
CID 4429307
ethyl 3-methyl-5-(N'-methylbenzeneimidamido)thiophene-2-carboxylate
CID 8105872
Methyl 5-[(azepan-2-ylidene)amino]thiophene-2-carboxylate
CID 2330516
Methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate
CID 39103564
ethyl 5-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2349251
Ethyl 5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2670327
Ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2670340
Ethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2670373
Ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4084209
Methyl 5-[(4-fluorophenyl)methylcarbamothioylamino]thiophene-2-carboxylate
CID 8417901
Methyl 5-[(4-fluorophenyl)methylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8499347

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate (CID 4079675) is methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate is C/N=C(/Nc1ccc(C(=O)OC)s1)c1ccccc1.
What is the InChIKey of methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate?
The InChIKey is RATWZQKSROWBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-15-13(10-6-4-3-5-7-10)16-12-9-8-11(19-12)14(17)18-2/h3-9H,1-2H3,(H,15,16).
What are the key properties of methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate?
methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 4079675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).