ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

C16H15N3O4S2 — CID 16604542

IUPACethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C16H15N3O4S2/c1-3-22-16(21)14-12(11(6-17)15(18)25-14)7-23-13(20)5-4-10-8-24-9(2)19-10/h4-5,8H,3,7,18H2,1-2H3/b5-4+
InChIKeySXEKCEUUPZNLPF-SNAWJCMRSA-N
MW377.45 g/mol
LogP2.90
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 16604542) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
PubChem CID16604542
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Nameethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C16H15N3O4S2/c1-3-22-16(21)14-12(11(6-17)15(18)25-14)7-23-13(20)5-4-10-8-24-9(2)19-10/h4-5,8H,3,7,18H2,1-2H3/b5-4+
InChIKeySXEKCEUUPZNLPF-SNAWJCMRSA-N
XLogP2.90
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7953208
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7794690
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
CID 4832323
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24671230
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (CID 16604542) is ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1csc(C)n1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is SXEKCEUUPZNLPF-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-3-22-16(21)14-12(11(6-17)15(18)25-14)7-23-13(20)5-4-10-8-24-9(2)19-10/h4-5,8H,3,7,18H2,1-2H3/b5-4+.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16604542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).