ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate

C19H16ClN3O4S — CID 101129743

IUPACethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2ccc(N3C(=O)C=CC3=O)c(Cl)c2)sc(C)c1C
InChIInChI=1S/C19H16ClN3O4S/c1-4-27-19(26)17-10(2)11(3)28-18(17)22-21-12-5-6-14(13(20)9-12)23-15(24)7-8-16(23)25/h5-9H,4H2,1-3H3/b22-21+
InChIKeyYPJNKOIDDPRRIZ-QURGRASLSA-N
MW417.87 g/mol
LogP5.04
Rot. Bonds5

About ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 101129743) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID101129743
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Nameethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2ccc(N3C(=O)C=CC3=O)c(Cl)c2)sc(C)c1C
InChIInChI=1S/C19H16ClN3O4S/c1-4-27-19(26)17-10(2)11(3)28-18(17)22-21-12-5-6-14(13(20)9-12)23-15(24)7-8-16(23)25/h5-9H,4H2,1-3H3/b22-21+
InChIKeyYPJNKOIDDPRRIZ-QURGRASLSA-N
XLogP5.04
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 13008004
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796
4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221
ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-(2,5-dioxopyrrol-1-yl)-5-ethylthiophene-3-carboxylate
CID 954109
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 137269367
ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate (CID 101129743) is ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(/N=N/c2ccc(N3C(=O)C=CC3=O)c(Cl)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YPJNKOIDDPRRIZ-QURGRASLSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-4-27-19(26)17-10(2)11(3)28-18(17)22-21-12-5-6-14(13(20)9-12)23-15(24)7-8-16(23)25/h5-9H,4H2,1-3H3/b22-21+.
What are the key properties of ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 417.87 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-4-(2,5-dioxopyrrol-1-yl)phenyl]diazenyl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 101129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).