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

C22H25N3O4S — CID 4615366

IUPACethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-5-12-29-16-8-6-15(7-9-16)20(26)24-21-18(13-23)17-10-11-25(14-19(17)30-21)22(27)28-4-2/h6-9H,3-5,10-12,14H2,1-2H3,(H,24,26)
InChIKeyQEZTVSJBZSKYFU-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.57
Rot. Bonds7

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

ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4615366) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4615366
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1
InChIInChI=1S/C22H25N3O4S/c1-3-5-12-29-16-8-6-15(7-9-16)20(26)24-21-18(13-23)17-10-11-25(14-19(17)30-21)22(27)28-4-2/h6-9H,3-5,10-12,14H2,1-2H3,(H,24,26)
InChIKeyQEZTVSJBZSKYFU-UHFFFAOYSA-N
XLogP4.57
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5206093
ethyl 3-cyano-2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4122296
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-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5069614
methyl 3-cyano-2-[(3-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993942
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-butoxybenzamide
CID 5130639
ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11858372
ethyl 6-acetyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099786
ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41364030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4615366) is ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1.
What is the InChIKey of ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QEZTVSJBZSKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-5-12-29-16-8-6-15(7-9-16)20(26)24-21-18(13-23)17-10-11-25(14-19(17)30-21)22(27)28-4-2/h6-9H,3-5,10-12,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4615366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).