2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate

C21H16N6O5S2 — CID 136680538

IUPAC2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNc1sc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C21H16N6O5S2/c1-34(30,31)32-10-9-24-20-17(13-23)19(14-5-3-2-4-6-14)21(33-20)26-25-18-8-7-16(27(28)29)11-15(18)12-22/h2-8,11,24H,9-10H2,1H3/b26-25+
InChIKeyPQDJKYXVXBUJEZ-OCEACIFDSA-N
MW496.53 g/mol
LogP4.87
Rot. Bonds9

About 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate

2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate (PubChem CID 136680538) has the molecular formula C21H16N6O5S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
PubChem CID136680538
Molecular FormulaC21H16N6O5S2
Molecular Weight496.53 g/mol
Exact Mass496.06
IUPAC Name2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNc1sc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C21H16N6O5S2/c1-34(30,31)32-10-9-24-20-17(13-23)19(14-5-3-2-4-6-14)21(33-20)26-25-18-8-7-16(27(28)29)11-15(18)12-22/h2-8,11,24H,9-10H2,1H3/b26-25+
InChIKeyPQDJKYXVXBUJEZ-OCEACIFDSA-N
XLogP4.87
TPSA170.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-methylpyridine-3-carbonitrile
CID 143081507
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
ethyl 2-(aziridin-1-yl)-5-[(2-chloro-4-nitrophenyl)diazenyl]-4-phenylthiophene-3-carboxylate
CID 100953750
2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate
CID 3015904
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate?
The IUPAC name of 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate (CID 136680538) is 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate?
The canonical SMILES for 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate is CS(=O)(=O)OCCNc1sc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate?
The InChIKey is PQDJKYXVXBUJEZ-OCEACIFDSA-N. The full InChI is InChI=1S/C21H16N6O5S2/c1-34(30,31)32-10-9-24-20-17(13-23)19(14-5-3-2-4-6-14)21(33-20)26-25-18-8-7-16(27(28)29)11-15(18)12-22/h2-8,11,24H,9-10H2,1H3/b26-25+.
What are the key properties of 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate?
2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate has a molecular weight of 496.53 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate is sourced from PubChem (CID 136680538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).