4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide

C14H17FN2O2S2 — CID 66103660

IUPAC4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(CO)CSCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2O2S2/c1-8(5-18)6-20-7-9-12-10(15)3-2-4-11(12)21-13(9)14(19)17-16/h2-4,8,18H,5-7,16H2,1H3,(H,17,19)
InChIKeyUJOAPZGMYNEHKR-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.51
Rot. Bonds6

About 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide

4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 66103660) has the molecular formula C14H17FN2O2S2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
PubChem CID66103660
Molecular FormulaC14H17FN2O2S2
Molecular Weight328.43 g/mol
Exact Mass328.07
IUPAC Name4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(CO)CSCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2O2S2/c1-8(5-18)6-20-7-9-12-10(15)3-2-4-11(12)21-13(9)14(19)17-16/h2-4,8,18H,5-7,16H2,1H3,(H,17,19)
InChIKeyUJOAPZGMYNEHKR-UHFFFAOYSA-N
XLogP2.51
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide (CID 66103660) is 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide is CC(CO)CSCc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is UJOAPZGMYNEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S2/c1-8(5-18)6-20-7-9-12-10(15)3-2-4-11(12)21-13(9)14(19)17-16/h2-4,8,18H,5-7,16H2,1H3,(H,17,19).
What are the key properties of 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide?
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 328.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 66103660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).