butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H21F2N3O5S — CID 143148272

IUPACbutyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc4c3OC(F)(F)O4)c2C#N)C1
InChIInChI=1S/C23H21F2N3O5S/c1-2-3-11-31-22(30)28-10-9-15-16(12-26)21(34-18(15)13-28)27-19(29)8-7-14-5-4-6-17-20(14)33-23(24,25)32-17/h4-8H,2-3,9-11,13H2,1H3,(H,27,29)/b8-7+
InChIKeyWOZLSKIYIDXKGR-BQYQJAHWSA-N
MW489.50 g/mol
LogP4.89
Rot. Bonds6

About butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 143148272) has the molecular formula C23H21F2N3O5S and a molecular weight of 489.50 g/mol. Its IUPAC name is butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID143148272
Molecular FormulaC23H21F2N3O5S
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Namebutyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc4c3OC(F)(F)O4)c2C#N)C1
InChIInChI=1S/C23H21F2N3O5S/c1-2-3-11-31-22(30)28-10-9-15-16(12-26)21(34-18(15)13-28)27-19(29)8-7-14-5-4-6-17-20(14)33-23(24,25)32-17/h4-8H,2-3,9-11,13H2,1H3,(H,27,29)/b8-7+
InChIKeyWOZLSKIYIDXKGR-BQYQJAHWSA-N
XLogP4.89
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-cyano-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306369
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609601
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972
ethyl 2-[3-(3-chloro-2-fluorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68611659
ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610729
3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112858
2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609788
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306446
pyridin-2-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306343
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112075
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306305

Frequently Asked Questions

What is the IUPAC name of butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 143148272) is butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3cccc4c3OC(F)(F)O4)c2C#N)C1.
What is the InChIKey of butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is WOZLSKIYIDXKGR-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-2-3-11-31-22(30)28-10-9-15-16(12-26)21(34-18(15)13-28)27-19(29)8-7-14-5-4-6-17-20(14)33-23(24,25)32-17/h4-8H,2-3,9-11,13H2,1H3,(H,27,29)/b8-7+.
What are the key properties of butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-cyano-2-[[(E)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 143148272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).