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

C17H21NO3S — CID 86576605

IUPAC4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(C(O)OCC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C17H21NO3S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-22-16)17(20)21-8-12-4-5-12/h3,6-7,12,17-18,20H,4-5,8-9H2,1-2H3
InChIKeyBVVXSKVZDUDJSH-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.99
Rot. Bonds6

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

4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576605) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576605
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(C(O)OCC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C17H21NO3S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-22-16)17(20)21-8-12-4-5-12/h3,6-7,12,17-18,20H,4-5,8-9H2,1-2H3
InChIKeyBVVXSKVZDUDJSH-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
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

5-(3,4-Dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
CID 86576603
4-[Butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576604
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-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576605) is 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one is Cc1ccc(NC2=C(C(O)OCC3CC3)C(=O)CS2)cc1C.
What is the InChIKey of 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is BVVXSKVZDUDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-10-3-6-13(7-11(10)2)18-16-15(14(19)9-22-16)17(20)21-8-12-4-5-12/h3,6-7,12,17-18,20H,4-5,8-9H2,1-2H3.
What are the key properties of 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one?
4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 319.43 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 4-[cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).