ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

C19H19N5O3S — CID 16652470

IUPACethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C
InChIInChI=1S/C19H19N5O3S/c1-4-27-19(26)17-12(2)13(3)28-18(17)21-16(25)9-8-14-6-5-7-15(10-14)24-11-20-22-23-24/h5-11H,4H2,1-3H3,(H,21,25)/b9-8+
InChIKeyGGERJYFOHGMVKH-CMDGGOBGSA-N
MW397.46 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 16652470) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID16652470
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Nameethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C
InChIInChI=1S/C19H19N5O3S/c1-4-27-19(26)17-12(2)13(3)28-18(17)21-16(25)9-8-14-6-5-7-15(10-14)24-11-20-22-23-24/h5-11H,4H2,1-3H3,(H,21,25)/b9-8+
InChIKeyGGERJYFOHGMVKH-CMDGGOBGSA-N
XLogP3.17
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652493
ethyl 2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16652471
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 5-ethyl-4-methyl-2-[[2-[3-(tetrazol-1-yl)phenoxy]acetyl]amino]thiophene-3-carboxylate
CID 7768765
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
(E)-3-[3-(tetrazol-1-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 16652466
(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652477
ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 2906454

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate (CID 16652470) is ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cccc(-n3cnnn3)c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is GGERJYFOHGMVKH-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-4-27-19(26)17-12(2)13(3)28-18(17)21-16(25)9-8-14-6-5-7-15(10-14)24-11-20-22-23-24/h5-11H,4H2,1-3H3,(H,21,25)/b9-8+.
What are the key properties of ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16652470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).