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

C18H15F2N3O3S — CID 43993637

IUPACethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3F)c2C#N)C1
InChIInChI=1S/C18H15F2N3O3S/c1-2-26-18(25)23-6-5-11-13(8-21)17(27-15(11)9-23)22-16(24)12-4-3-10(19)7-14(12)20/h3-4,7H,2,5-6,9H2,1H3,(H,22,24)
InChIKeyKAJCZGJOTVXLTI-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.66
Rot. Bonds3

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

ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993637) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID43993637
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Nameethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3F)c2C#N)C1
InChIInChI=1S/C18H15F2N3O3S/c1-2-26-18(25)23-6-5-11-13(8-21)17(27-15(11)9-23)22-16(24)12-4-3-10(19)7-14(12)20/h3-4,7H,2,5-6,9H2,1H3,(H,22,24)
InChIKeyKAJCZGJOTVXLTI-UHFFFAOYSA-N
XLogP3.66
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,4-difluorobenzamide
CID 43950810
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915
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-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41151818
ethyl 3-cyano-2-[[2-(2-fluorophenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993631
diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993383
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
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-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993637) is ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(F)cc3F)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KAJCZGJOTVXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-2-26-18(25)23-6-5-11-13(8-21)17(27-15(11)9-23)22-16(24)12-4-3-10(19)7-14(12)20/h3-4,7H,2,5-6,9H2,1H3,(H,22,24).
What are the key properties of ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).