N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide

C17H15ClN2O2S2 — CID 2820128

IUPACN'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C17H15ClN2O2S2/c1-23-17-13-5-3-2-4-12(13)14(24-17)16(22)20-19-15(21)10-6-8-11(18)9-7-10/h3,5-9H,2,4H2,1H3,(H,19,21)(H,20,22)
InChIKeyQEJKNFPFKHDRBW-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.16
Rot. Bonds3

About N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide

N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide (PubChem CID 2820128) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
PubChem CID2820128
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC NameN'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C17H15ClN2O2S2/c1-23-17-13-5-3-2-4-12(13)14(24-17)16(22)20-19-15(21)10-6-8-11(18)9-7-10/h3,5-9H,2,4H2,1H3,(H,19,21)(H,20,22)
InChIKeyQEJKNFPFKHDRBW-UHFFFAOYSA-N
XLogP4.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 2210626
3-chloro-N'-(2-thiophen-3-ylacetyl)benzohydrazide
CID 7918359
2-chloro-N'-(2-thiophen-3-ylacetyl)benzohydrazide
CID 24982724
3-chloro-N'-(4-oxo-4-thiophen-2-ylbutanoyl)benzohydrazide
CID 2712962
3-(4-Chlorophenyl)-5-(methylsulfanyl)-2-thiophenecarbohydrazide
CID 2767982
N'-(2-chloro-5-methylsulfanylbenzoyl)thiophene-2-carbohydrazide
CID 4790590
N'-[2-(2-chloro-6-fluorophenyl)acetyl]thiophene-2-carbohydrazide
CID 4791214
3-(4-Chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxamide
CID 44480692
3,4-Dichloro-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide
CID 793916
N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide
CID 809168
4-Chloro-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide
CID 809170
N'-(2,4-dichlorobenzoyl)-2-thiophenecarbohydrazide
CID 809172

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide (CID 2820128) is N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide is CSc1sc(C(=O)NNC(=O)c2ccc(Cl)cc2)c2c1C=CCC2.
What is the InChIKey of N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The InChIKey is QEJKNFPFKHDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-23-17-13-5-3-2-4-12(13)14(24-17)16(22)20-19-15(21)10-6-8-11(18)9-7-10/h3,5-9H,2,4H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide has a molecular weight of 378.91 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide is sourced from PubChem (CID 2820128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).