ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate

C21H17ClN4O4S — CID 100953750

IUPACethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC2)sc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c1-c1ccccc1
InChIInChI=1S/C21H17ClN4O4S/c1-2-30-21(27)18-17(13-6-4-3-5-7-13)19(31-20(18)25-10-11-25)24-23-16-9-8-14(26(28)29)12-15(16)22/h3-9,12H,2,10-11H2,1H3/b24-23+
InChIKeyRWBKWQPDKBFFNG-WCWDXBQESA-N
MW456.91 g/mol
LogP6.39
Rot. Bonds7

About ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate

ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate (PubChem CID 100953750) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate
PubChem CID100953750
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Nameethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CC2)sc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c1-c1ccccc1
InChIInChI=1S/C21H17ClN4O4S/c1-2-30-21(27)18-17(13-6-4-3-5-7-13)19(31-20(18)25-10-11-25)24-23-16-9-8-14(26(28)29)12-15(16)22/h3-9,12H,2,10-11H2,1H3/b24-23+
InChIKeyRWBKWQPDKBFFNG-WCWDXBQESA-N
XLogP6.39
TPSA97.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate (CID 100953750) is ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(N2CC2)sc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate?
The InChIKey is RWBKWQPDKBFFNG-WCWDXBQESA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-2-30-21(27)18-17(13-6-4-3-5-7-13)19(31-20(18)25-10-11-25)24-23-16-9-8-14(26(28)29)12-15(16)22/h3-9,12H,2,10-11H2,1H3/b24-23+.
What are the key properties of ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate?
ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate has a molecular weight of 456.91 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 100953750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).