ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

C18H21NO3S — CID 176531106

IUPACethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=C=O
InChIInChI=1S/C18H21NO3S/c1-5-22-17(21)15-12(10-20)11-23-16(15)19-14-8-6-13(7-9-14)18(2,3)4/h6-9,19H,5,11H2,1-4H3
InChIKeyWORRLSGOGLGSRH-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531106) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531106
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=C=O
InChIInChI=1S/C18H21NO3S/c1-5-22-17(21)15-12(10-20)11-23-16(15)19-14-8-6-13(7-9-14)18(2,3)4/h6-9,19H,5,11H2,1-4H3
InChIKeyWORRLSGOGLGSRH-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.68
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 ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531106) is ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=C=O.
What is the InChIKey of ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is WORRLSGOGLGSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-17(21)15-12(10-20)11-23-16(15)19-14-8-6-13(7-9-14)18(2,3)4/h6-9,19H,5,11H2,1-4H3.
What are the key properties of ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).