ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C24H19NO6S — CID 16649000

IUPACethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1
InChIInChI=1S/C24H19NO6S/c1-3-30-24(28)21-17(14-7-5-4-6-8-14)13-32-23(21)25-22(27)20-12-18(26)16-11-15(29-2)9-10-19(16)31-20/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyKLHOJVULPNUIJU-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.96
Rot. Bonds6

About ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 16649000) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID16649000
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Nameethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1
InChIInChI=1S/C24H19NO6S/c1-3-30-24(28)21-17(14-7-5-4-6-8-14)13-32-23(21)25-22(27)20-12-18(26)16-11-15(29-2)9-10-19(16)31-20/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyKLHOJVULPNUIJU-UHFFFAOYSA-N
XLogP4.96
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 18863261
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 2-[[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 32697104
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 16649000) is ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1.
What is the InChIKey of ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KLHOJVULPNUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-3-30-24(28)21-17(14-7-5-4-6-8-14)13-32-23(21)25-22(27)20-12-18(26)16-11-15(29-2)9-10-19(16)31-20/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16649000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).