propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

C17H19NO3S — CID 176531105

IUPACpropyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C17H19NO3S/c1-4-7-21-17(20)15-13(9-19)10-22-16(15)18-14-6-5-11(2)12(3)8-14/h5-6,8,18H,4,7,10H2,1-3H3
InChIKeyMEHKPPQQMXTTFF-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.38
Rot. Bonds5

About propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531105) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531105
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namepropyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C17H19NO3S/c1-4-7-21-17(20)15-13(9-19)10-22-16(15)18-14-6-5-11(2)12(3)8-14/h5-6,8,18H,4,7,10H2,1-3H3
InChIKeyMEHKPPQQMXTTFF-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531105) is propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is CCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O.
What is the InChIKey of propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is MEHKPPQQMXTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-4-7-21-17(20)15-13(9-19)10-22-16(15)18-14-6-5-11(2)12(3)8-14/h5-6,8,18H,4,7,10H2,1-3H3.
What are the key properties of propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).