methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate

C13H13N3O5S — CID 3274265

IUPACmethyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1sccc1C(=O)OC
InChIInChI=1S/C13H13N3O5S/c1-3-21-13(19)16-10(17)8(6-14)7-15-11-9(4-5-22-11)12(18)20-2/h4-5,7,15H,3H2,1-2H3,(H,16,17,19)
InChIKeySEWBIHQFHZCAJE-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.63
Rot. Bonds5

About methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate

methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate (PubChem CID 3274265) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
PubChem CID3274265
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Namemethyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1sccc1C(=O)OC
InChIInChI=1S/C13H13N3O5S/c1-3-21-13(19)16-10(17)8(6-14)7-15-11-9(4-5-22-11)12(18)20-2/h4-5,7,15H,3H2,1-2H3,(H,16,17,19)
InChIKeySEWBIHQFHZCAJE-UHFFFAOYSA-N
XLogP1.63
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl N-[(Z)-2-cyano-3-(3,5-dichloro-4-fluorooxyanilino)prop-2-enoyl]carbamate
CID 170120348
ethane;ethene;ethyl N-[(Z)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 144521542
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
CID 6383430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate (CID 3274265) is methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate is CCOC(=O)NC(=O)C(C#N)=CNc1sccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate?
The InChIKey is SEWBIHQFHZCAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-3-21-13(19)16-10(17)8(6-14)7-15-11-9(4-5-22-11)12(18)20-2/h4-5,7,15H,3H2,1-2H3,(H,16,17,19).
What are the key properties of methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate has a molecular weight of 323.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-cyano-3-(ethoxycarbonylamino)-3-oxoprop-1-enyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3274265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).