2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide

C26H23ClN2O5S — CID 46303351

IUPAC2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCC(Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O)C(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C26H23ClN2O5S/c1-4-18(25(32)29-26-20(24(28)31)13(2)14(3)35-26)33-23-21(30)17-7-5-6-8-19(17)34-22(23)15-9-11-16(27)12-10-15/h5-12,18H,4H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCAMJJVIEWKRVIB-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.69
Rot. Bonds7

About 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide

2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 46303351) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID46303351
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Name2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCC(Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O)C(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C26H23ClN2O5S/c1-4-18(25(32)29-26-20(24(28)31)13(2)14(3)35-26)33-23-21(30)17-7-5-6-8-19(17)34-22(23)15-9-11-16(27)12-10-15/h5-12,18H,4H2,1-3H3,(H2,28,31)(H,29,32)
InChIKeyCAMJJVIEWKRVIB-UHFFFAOYSA-N
XLogP5.69
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide with MolForge

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Related Compounds

2-(4-oxo-2-phenylchromen-3-yl)oxy-N-phenylbutanamide
CID 46302984
4,5-dimethyl-2-[2-(4-methylphenoxy)butanoylamino]thiophene-3-carboxamide
CID 4950022
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
CID 46303143
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
CID 46303163
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303374
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303067
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenylchromen-3-yl)oxybutanamide
CID 46302988
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
CID 46303153
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303344
2-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 7425464
2-(4-chlorophenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 3316849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide (CID 46303351) is 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide is CCC(Oc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O)C(=O)Nc1sc(C)c(C)c1C(N)=O.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is CAMJJVIEWKRVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-4-18(25(32)29-26-20(24(28)31)13(2)14(3)35-26)33-23-21(30)17-7-5-6-8-19(17)34-22(23)15-9-11-16(27)12-10-15/h5-12,18H,4H2,1-3H3,(H2,28,31)(H,29,32).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 46303351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).