methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate

C9H11N3O3S — CID 70971996

IUPACmethyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)/C(N)=C\N
InChIInChI=1S/C9H11N3O3S/c1-15-9(14)5-2-3-16-8(5)12-7(13)6(11)4-10/h2-4H,10-11H2,1H3,(H,12,13)/b6-4+
InChIKeyIOISJSOOBATEJL-GQCTYLIASA-N
MW241.27 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate

methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 70971996) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID70971996
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Namemethyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)/C(N)=C\N
InChIInChI=1S/C9H11N3O3S/c1-15-9(14)5-2-3-16-8(5)12-7(13)6(11)4-10/h2-4H,10-11H2,1H3,(H,12,13)/b6-4+
InChIKeyIOISJSOOBATEJL-GQCTYLIASA-N
XLogP0.23
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 22966909
methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 97313167
methyl 2-[[2-(4-methylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 17144313
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]thiophene-3-carboxylate
CID 82316810
methyl 2-[[4-(trifluoromethoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4293499
methyl 2-[(2,2-diphenylacetyl)amino]thiophene-3-carboxylate
CID 7166897
methyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)thiophene-3-carboxylate
CID 5310086
methyl 2-[(5-bromothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 7166879
methyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6470928
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 166845681
methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate (CID 70971996) is methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)/C(N)=C\N.
What is the InChIKey of methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is IOISJSOOBATEJL-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-15-9(14)5-2-3-16-8(5)12-7(13)6(11)4-10/h2-4H,10-11H2,1H3,(H,12,13)/b6-4+.
What are the key properties of methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate?
methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2,3-diaminoprop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 70971996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).