N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide

C16H19FN2O3S2 — CID 40817445

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide
SMILESCc1c(C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H19FN2O3S2/c1-10-14-12(17)5-4-6-13(14)23-15(10)16(20)19(18(2)3)11-7-8-24(21,22)9-11/h4-6,11H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyNBFPFIGBUIJKEK-LLVKDONJSA-N
MW370.47 g/mol
LogP2.45
Rot. Bonds3

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide (PubChem CID 40817445) has the molecular formula C16H19FN2O3S2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide
PubChem CID40817445
Molecular FormulaC16H19FN2O3S2
Molecular Weight370.47 g/mol
Exact Mass370.08
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide
SMILESCc1c(C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H19FN2O3S2/c1-10-14-12(17)5-4-6-13(14)23-15(10)16(20)19(18(2)3)11-7-8-24(21,22)9-11/h4-6,11H,7-9H2,1-3H3/t11-/m1/s1
InChIKeyNBFPFIGBUIJKEK-LLVKDONJSA-N
XLogP2.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
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-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 102684363
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
CID 55394465
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 11835456
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
CID 40842810
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 55421787
2-N,5-N-dicyclopropyl-2-N,5-N-bis(1,1-dioxothiolan-3-yl)thiophene-2,5-dicarboxamide
CID 166208442

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide (CID 40817445) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide is Cc1c(C(=O)N([C@@H]2CCS(=O)(=O)C2)N(C)C)sc2cccc(F)c12.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide?
The InChIKey is NBFPFIGBUIJKEK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN2O3S2/c1-10-14-12(17)5-4-6-13(14)23-15(10)16(20)19(18(2)3)11-7-8-24(21,22)9-11/h4-6,11H,7-9H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide has a molecular weight of 370.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N',N',3-trimethyl-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 40817445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).