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

C21H19N3O6S — CID 4607083

IUPACethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3coc4ccccc4c3=O)c2C(N)=O)C1
InChIInChI=1S/C21H19N3O6S/c1-2-29-21(28)24-8-7-12-15(9-24)31-20(16(12)18(22)26)23-19(27)13-10-30-14-6-4-3-5-11(14)17(13)25/h3-6,10H,2,7-9H2,1H3,(H2,22,26)(H,23,27)
InChIKeyHKIPXXFHZFPZQV-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.72
Rot. Bonds4

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

ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4607083) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID4607083
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Nameethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3coc4ccccc4c3=O)c2C(N)=O)C1
InChIInChI=1S/C21H19N3O6S/c1-2-29-21(28)24-8-7-12-15(9-24)31-20(16(12)18(22)26)23-19(27)13-10-30-14-6-4-3-5-11(14)17(13)25/h3-6,10H,2,7-9H2,1H3,(H2,22,26)(H,23,27)
InChIKeyHKIPXXFHZFPZQV-UHFFFAOYSA-N
XLogP2.72
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4607083) is ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3coc4ccccc4c3=O)c2C(N)=O)C1.
What is the InChIKey of ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HKIPXXFHZFPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-2-29-21(28)24-8-7-12-15(9-24)31-20(16(12)18(22)26)23-19(27)13-10-30-14-6-4-3-5-11(14)17(13)25/h3-6,10H,2,7-9H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-2-[(4-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4607083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).