methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C25H21NO6S — CID 19204802

IUPACmethyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C25H21NO6S/c1-14-4-6-16(7-5-14)19-13-33-24(23(19)25(29)30-3)26-21(27)12-31-17-8-9-18-15(2)10-22(28)32-20(18)11-17/h4-11,13H,12H2,1-3H3,(H,26,27)
InChIKeyULNLTWXZHPQHKZ-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.94
Rot. Bonds6

About methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19204802) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19204802
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Namemethyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C25H21NO6S/c1-14-4-6-16(7-5-14)19-13-33-24(23(19)25(29)30-3)26-21(27)12-31-17-8-9-18-15(2)10-22(28)32-20(18)11-17/h4-11,13H,12H2,1-3H3,(H,26,27)
InChIKeyULNLTWXZHPQHKZ-UHFFFAOYSA-N
XLogP4.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23989788
ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
CID 19204671
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
methyl 4-cyano-2-methyl-5-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]furan-3-carboxylate
CID 108733969
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 4-(4-bromophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3389569
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738431
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227739
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19204802) is methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is ULNLTWXZHPQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-14-4-6-16(7-5-14)19-13-33-24(23(19)25(29)30-3)26-21(27)12-31-17-8-9-18-15(2)10-22(28)32-20(18)11-17/h4-11,13H,12H2,1-3H3,(H,26,27).
What are the key properties of methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19204802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).