ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H23N5O6S — CID 43993725

IUPACethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C22H23N5O6S/c1-2-33-22(29)26-6-5-15-16(12-23)21(34-19(15)13-26)24-20(28)14-3-4-17(18(11-14)27(30)31)25-7-9-32-10-8-25/h3-4,11H,2,5-10,13H2,1H3,(H,24,28)
InChIKeyWYEJXONTKOGCTK-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.13
Rot. Bonds5

About ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993725) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993725
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Nameethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1
InChIInChI=1S/C22H23N5O6S/c1-2-33-22(29)26-6-5-15-16(12-23)21(34-19(15)13-26)24-20(28)14-3-4-17(18(11-14)27(30)31)25-7-9-32-10-8-25/h3-4,11H,2,5-10,13H2,1H3,(H,24,28)
InChIKeyWYEJXONTKOGCTK-UHFFFAOYSA-N
XLogP3.13
TPSA138.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.13
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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2984376
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
ethyl 3-cyano-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7565214
ethyl 3-cyano-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5069614
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
ethyl 3-cyano-2-[(4-propan-2-yloxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3530539
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41147973
ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5206093
ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41364030
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317325

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993725) is ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WYEJXONTKOGCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-2-33-22(29)26-6-5-15-16(12-23)21(34-19(15)13-26)24-20(28)14-3-4-17(18(11-14)27(30)31)25-7-9-32-10-8-25/h3-4,11H,2,5-10,13H2,1H3,(H,24,28).
What are the key properties of ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).