ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

C22H19F2NO4S — CID 2168620

IUPACethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H19F2NO4S/c1-4-29-22(27)19-17(13-8-10-14(28-3)11-9-13)12(2)30-21(19)25-20(26)18-15(23)6-5-7-16(18)24/h5-11H,4H2,1-3H3,(H,25,26)
InChIKeyKCEGMUPEHNKVDV-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.44
Rot. Bonds6

About ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 2168620) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
PubChem CID2168620
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H19F2NO4S/c1-4-29-22(27)19-17(13-8-10-14(28-3)11-9-13)12(2)30-21(19)25-20(26)18-15(23)6-5-7-16(18)24/h5-11H,4H2,1-3H3,(H,25,26)
InChIKeyKCEGMUPEHNKVDV-UHFFFAOYSA-N
XLogP5.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (CID 2168620) is ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is KCEGMUPEHNKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-4-29-22(27)19-17(13-8-10-14(28-3)11-9-13)12(2)30-21(19)25-20(26)18-15(23)6-5-7-16(18)24/h5-11H,4H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2168620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).