4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one

C17H23NO3S — CID 86576604

IUPAC4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCCCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C17H23NO3S/c1-4-5-8-21-17(20)15-14(19)10-22-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18,20H,4-5,8,10H2,1-3H3
InChIKeyMSTAPCWMJTYDLP-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.38
Rot. Bonds7

About 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one

4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576604) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576604
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCCCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C17H23NO3S/c1-4-5-8-21-17(20)15-14(19)10-22-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18,20H,4-5,8,10H2,1-3H3
InChIKeyMSTAPCWMJTYDLP-UHFFFAOYSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-Dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
CID 86576603
4-[Cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576605
Propyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531105
Butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531551

Frequently Asked Questions

What is the IUPAC name of 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576604) is 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one is CCCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O.
What is the InChIKey of 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is MSTAPCWMJTYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-5-8-21-17(20)15-14(19)10-22-16(15)18-13-7-6-11(2)12(3)9-13/h6-7,9,17-18,20H,4-5,8,10H2,1-3H3.
What are the key properties of 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 321.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).