3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide

C15H14ClFN2O4S2 — CID 8938864

IUPAC3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H14ClFN2O4S2/c16-13-10-2-1-9(17)6-11(10)24-14(13)15(21)19-18-12(20)5-8-3-4-25(22,23)7-8/h1-2,6,8H,3-5,7H2,(H,18,20)(H,19,21)/t8-/m0/s1
InChIKeyHUYTWLYPZMGIEP-QMMMGPOBSA-N
MW404.87 g/mol
LogP2.28
Rot. Bonds3

About 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 8938864) has the molecular formula C15H14ClFN2O4S2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID8938864
Molecular FormulaC15H14ClFN2O4S2
Molecular Weight404.87 g/mol
Exact Mass404.01
IUPAC Name3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H14ClFN2O4S2/c16-13-10-2-1-9(17)6-11(10)24-14(13)15(21)19-18-12(20)5-8-3-4-25(22,23)7-8/h1-2,6,8H,3-5,7H2,(H,18,20)(H,19,21)/t8-/m0/s1
InChIKeyHUYTWLYPZMGIEP-QMMMGPOBSA-N
XLogP2.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 55408907
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46824292
5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529166
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide (CID 8938864) is 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide is O=C(C[C@@H]1CCS(=O)(=O)C1)NNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is HUYTWLYPZMGIEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14ClFN2O4S2/c16-13-10-2-1-9(17)6-11(10)24-14(13)15(21)19-18-12(20)5-8-3-4-25(22,23)7-8/h1-2,6,8H,3-5,7H2,(H,18,20)(H,19,21)/t8-/m0/s1.
What are the key properties of 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 404.87 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 8938864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).