3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide

C19H17ClN2O3S — CID 1013828

IUPAC3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C19H17ClN2O3S/c1-25-13-8-9-14-15(11-13)26-18(17(14)20)19(24)22-21-16(23)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyDVZYRKLLJOWHPA-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.96
Rot. Bonds5

About 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide

3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 1013828) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID1013828
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C19H17ClN2O3S/c1-25-13-8-9-14-15(11-13)26-18(17(14)20)19(24)22-21-16(23)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyDVZYRKLLJOWHPA-UHFFFAOYSA-N
XLogP3.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide (CID 1013828) is 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)CCc3ccccc3)sc2c1.
What is the InChIKey of 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is DVZYRKLLJOWHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-25-13-8-9-14-15(11-13)26-18(17(14)20)19(24)22-21-16(23)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 388.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-N'-(3-phenylpropanoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 1013828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).