ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate

C20H20N4O6S — CID 2977275

IUPACethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(26)17-12(2)14(11-21)19(31-17)22-18(25)13-4-5-15(16(10-13)24(27)28)23-6-8-29-9-7-23/h4-5,10H,3,6-9H2,1-2H3,(H,22,25)
InChIKeyMJXLOJGANUSICU-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 2977275) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate
PubChem CID2977275
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Nameethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(26)17-12(2)14(11-21)19(31-17)22-18(25)13-4-5-15(16(10-13)24(27)28)23-6-8-29-9-7-23/h4-5,10H,3,6-9H2,1-2H3,(H,22,25)
InChIKeyMJXLOJGANUSICU-UHFFFAOYSA-N
XLogP3.10
TPSA134.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-ethyl-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876795
5-Ethyl-2-[[[3-(4-morpholinyl)-4-nitrophenyl]-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3127960
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide
CID 3141589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-nitro-4-(4-morpholinyl)benzamide
CID 3255937
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5063823
Methyl 4-(4-morpholinyl)-3-[(2-thienylcarbonyl)amino]benzoate
CID 6463421
Ethyl 4-cyano-3-methyl-5-[(3-nitrophenyl)carbonylamino]thiophene-2-carboxylate
CID 1684017
Ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
Ethyl 2-{[3-nitro-4-(4-morpholinyl)benzoyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2907601
Ethyl 2-(4-(4-ethylpiperazin-1-yl)-3-nitrobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3811037
N-(3-cyano-4,5-dimethyl(2-thienyl))(3-nitro-4-piperidylphenyl)carboxamide
CID 2963831
Methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate (CID 2977275) is ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is MJXLOJGANUSICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-3-30-20(26)17-12(2)14(11-21)19(31-17)22-18(25)13-4-5-15(16(10-13)24(27)28)23-6-8-29-9-7-23/h4-5,10H,3,6-9H2,1-2H3,(H,22,25).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).