4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide

C14H16F2N2O3S — CID 154980972

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)NN)sc2cc1OC
InChIInChI=1S/C14H16F2N2O3S/c1-20-9-5-8-6-12(22-11(8)7-10(9)21-2)14(15,16)4-3-13(19)18-17/h5-7H,3-4,17H2,1-2H3,(H,18,19)
InChIKeySSXCEHHXDJXDHY-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.78
Rot. Bonds6

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide (PubChem CID 154980972) has the molecular formula C14H16F2N2O3S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
PubChem CID154980972
Molecular FormulaC14H16F2N2O3S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
SMILESCOc1cc2cc(C(F)(F)CCC(=O)NN)sc2cc1OC
InChIInChI=1S/C14H16F2N2O3S/c1-20-9-5-8-6-12(22-11(8)7-10(9)21-2)14(15,16)4-3-13(19)18-17/h5-7H,3-4,17H2,1-2H3,(H,18,19)
InChIKeySSXCEHHXDJXDHY-UHFFFAOYSA-N
XLogP2.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839
4-(6-ethoxy-5-methoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-phenoxybutanamide
CID 154981015
N-(1,2-difluoro-1-phenylethyl)-4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-hydroxybutanamide
CID 164708072
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
CID 67872799
methyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-fluorobutanoate
CID 164708076
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
3-(2,5-difluoro-4-methoxyphenyl)propanehydrazide
CID 116843529
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
methyl 2-[2-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-oxoethyl]pentanoate
CID 134392012
CID 90399016
CID 90399016

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide (CID 154980972) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide is COc1cc2cc(C(F)(F)CCC(=O)NN)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide?
The InChIKey is SSXCEHHXDJXDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3S/c1-20-9-5-8-6-12(22-11(8)7-10(9)21-2)14(15,16)4-3-13(19)18-17/h5-7H,3-4,17H2,1-2H3,(H,18,19).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide has a molecular weight of 330.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide is sourced from PubChem (CID 154980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).