ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

C17H19NO3S — CID 734061

IUPACethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(C)=O
InChIInChI=1S/C17H19NO3S/c1-5-21-17(20)15-14(9-22-16(15)18-12(4)19)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyJKGBLAYJCAXEKM-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.17
Rot. Bonds4

About ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 734061) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID734061
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(C)=O
InChIInChI=1S/C17H19NO3S/c1-5-21-17(20)15-14(9-22-16(15)18-12(4)19)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyJKGBLAYJCAXEKM-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 5098755
ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19225743
ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate (CID 734061) is ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is JKGBLAYJCAXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-5-21-17(20)15-14(9-22-16(15)18-12(4)19)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 734061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).