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

C18H16N4O5S2 — CID 6282496

IUPACethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1
InChIInChI=1S/C18H16N4O5S2/c1-2-27-18(24)21-8-7-12-13(9-19)17(29-14(12)10-21)20-15(23)5-3-11-4-6-16(28-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23)/b5-3+
InChIKeyONKLVSQJLAHXNM-HWKANZROSA-N
MW432.48 g/mol
LogP3.76
Rot. Bonds5

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

ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 6282496) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID6282496
Molecular FormulaC18H16N4O5S2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Nameethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1
InChIInChI=1S/C18H16N4O5S2/c1-2-27-18(24)21-8-7-12-13(9-19)17(29-14(12)10-21)20-15(23)5-3-11-4-6-16(28-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23)/b5-3+
InChIKeyONKLVSQJLAHXNM-HWKANZROSA-N
XLogP3.76
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 6282496) is ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ONKLVSQJLAHXNM-HWKANZROSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c1-2-27-18(24)21-8-7-12-13(9-19)17(29-14(12)10-21)20-15(23)5-3-11-4-6-16(28-11)22(25)26/h3-6H,2,7-8,10H2,1H3,(H,20,23)/b5-3+.
What are the key properties of ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 6282496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).