3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

C20H19ClN2O3S — CID 17140420

IUPAC3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(C)COc1cccc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H19ClN2O3S/c1-12(2)11-26-14-7-5-6-13(10-14)19(24)22-23-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIQXPVTWPCKCNBU-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 17140420) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
PubChem CID17140420
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(C)COc1cccc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H19ClN2O3S/c1-12(2)11-26-14-7-5-6-13(10-14)19(24)22-23-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIQXPVTWPCKCNBU-UHFFFAOYSA-N
XLogP4.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.66
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-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957790
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
3-chloro-N'-(3-methoxy-4-propoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 43004085
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
3-methoxy-N'-[3-(2-methylpropoxy)benzoyl]-4-propan-2-yloxybenzohydrazide
CID 8621873
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
N'-(3-chlorobenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086688
N'-[3-(2-methylpropoxy)benzoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 8623746

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide (CID 17140420) is 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is CC(C)COc1cccc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is IQXPVTWPCKCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12(2)11-26-14-7-5-6-13(10-14)19(24)22-23-20(25)18-17(21)15-8-3-4-9-16(15)27-18/h3-10,12H,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 402.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 17140420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).