carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H17N3O5S — CID 158938045

IUPACcarbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1.O=C=O
InChIInChI=1S/C19H17N3O3S.CO2/c1-25-19(24)22-10-9-14-15(11-20)18(26-16(14)12-22)21-17(23)8-7-13-5-3-2-4-6-13;2-1-3/h2-8H,9-10,12H2,1H3,(H,21,23);/b8-7+;
InChIKeyJJWYZKYZQQINCS-USRGLUTNSA-N
MW411.44 g/mol
LogP2.81
Rot. Bonds3

About carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 158938045) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID158938045
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Namecarbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1.O=C=O
InChIInChI=1S/C19H17N3O3S.CO2/c1-25-19(24)22-10-9-14-15(11-20)18(26-16(14)12-22)21-17(23)8-7-13-5-3-2-4-6-13;2-1-3/h2-8H,9-10,12H2,1H3,(H,21,23);/b8-7+;
InChIKeyJJWYZKYZQQINCS-USRGLUTNSA-N
XLogP2.81
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-oxoethyl] acetate
CID 59306469
2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609788
4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
CID 59306299
ethyl 3-cyano-2-[3-(3-hydroxyphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610729
(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
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
3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112075
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
3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
CID 69112858
methyl 3-cyano-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589108
N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 68611303

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 158938045) is carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JJWYZKYZQQINCS-USRGLUTNSA-N. The full InChI is InChI=1S/C19H17N3O3S.CO2/c1-25-19(24)22-10-9-14-15(11-20)18(26-16(14)12-22)21-17(23)8-7-13-5-3-2-4-6-13;2-1-3/h2-8H,9-10,12H2,1H3,(H,21,23);/b8-7+;.
What are the key properties of carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 158938045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).