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

C16H21NO3S — CID 86576603

IUPAC5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
SMILESCCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C16H21NO3S/c1-4-7-20-16(19)14-13(18)9-21-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17,19H,4,7,9H2,1-3H3
InChIKeyZVMQVLAOJHPGIT-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.99
Rot. Bonds6

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

5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one (PubChem CID 86576603) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one.

Molecular Properties

Compound Name5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
PubChem CID86576603
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
SMILESCCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C16H21NO3S/c1-4-7-20-16(19)14-13(18)9-21-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17,19H,4,7,9H2,1-3H3
InChIKeyZVMQVLAOJHPGIT-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[Butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576604
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 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one?
The IUPAC name of 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one (CID 86576603) is 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one.
What is the SMILES notation for 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one?
The canonical SMILES for 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one is CCCOC(O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O.
What is the InChIKey of 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one?
The InChIKey is ZVMQVLAOJHPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-7-20-16(19)14-13(18)9-21-15(14)17-12-6-5-10(2)11(3)8-12/h5-6,8,16-17,19H,4,7,9H2,1-3H3.
What are the key properties of 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one?
5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one has a molecular weight of 307.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one is sourced from PubChem (CID 86576603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).