2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate

C20H21N5O5S — CID 90138070

IUPAC2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
SMILESCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C20H21N5O5S/c1-4-24(8-7-19(27)30-12-14(3)26)16-5-6-17(13(2)9-16)22-23-20-15(11-21)10-18(31-20)25(28)29/h5-6,9-10H,4,7-8,12H2,1-3H3/b23-22+
InChIKeyIJJNPKPSIWNEBU-GHVJWSGMSA-N
MW443.49 g/mol
LogP4.60
Rot. Bonds10

About 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate

2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate (PubChem CID 90138070) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate.

Molecular Properties

Compound Name2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
PubChem CID90138070
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
SMILESCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C20H21N5O5S/c1-4-24(8-7-19(27)30-12-14(3)26)16-5-6-17(13(2)9-16)22-23-20-15(11-21)10-18(31-20)25(28)29/h5-6,9-10H,4,7-8,12H2,1-3H3/b23-22+
InChIKeyIJJNPKPSIWNEBU-GHVJWSGMSA-N
XLogP4.60
TPSA138.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
CID 101277742
N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
CID 139603167
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
CID 20846238
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate?
The IUPAC name of 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate (CID 90138070) is 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate.
What is the SMILES notation for 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate?
The canonical SMILES for 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate is CCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2C#N)c(C)c1.
What is the InChIKey of 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate?
The InChIKey is IJJNPKPSIWNEBU-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-4-24(8-7-19(27)30-12-14(3)26)16-5-6-17(13(2)9-16)22-23-20-15(11-21)10-18(31-20)25(28)29/h5-6,9-10H,4,7-8,12H2,1-3H3/b23-22+.
What are the key properties of 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate?
2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate has a molecular weight of 443.49 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate is sourced from PubChem (CID 90138070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).