N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide

C21H17FN2O4S — CID 24540880

IUPACN'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCOCc1c(C(=O)NNC(=O)c2oc3ccccc3c2C)sc2cccc(F)c12
InChIInChI=1S/C21H17FN2O4S/c1-11-12-6-3-4-8-15(12)28-18(11)20(25)23-24-21(26)19-13(10-27-2)17-14(22)7-5-9-16(17)29-19/h3-9H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAWDVZKCONZHZCS-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.32
Rot. Bonds4

About N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide

N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 24540880) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID24540880
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCOCc1c(C(=O)NNC(=O)c2oc3ccccc3c2C)sc2cccc(F)c12
InChIInChI=1S/C21H17FN2O4S/c1-11-12-6-3-4-8-15(12)28-18(11)20(25)23-24-21(26)19-13(10-27-2)17-14(22)7-5-9-16(17)29-19/h3-9H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAWDVZKCONZHZCS-UHFFFAOYSA-N
XLogP4.32
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 60599624
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide (CID 24540880) is N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide is COCc1c(C(=O)NNC(=O)c2oc3ccccc3c2C)sc2cccc(F)c12.
What is the InChIKey of N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is AWDVZKCONZHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-11-12-6-3-4-8-15(12)28-18(11)20(25)23-24-21(26)19-13(10-27-2)17-14(22)7-5-9-16(17)29-19/h3-9H,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide?
N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 412.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 24540880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).