3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide

C19H16Cl2N2O5S — CID 26586669

IUPAC3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2sc3cc(Cl)ccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H16Cl2N2O5S/c1-26-12-6-9(7-13(27-2)16(12)28-3)18(24)22-23-19(25)17-15(21)11-5-4-10(20)8-14(11)29-17/h4-8H,1-3H3,(H,22,24)(H,23,25)
InChIKeyRUCVGOBRCRWBRC-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.31
Rot. Bonds5

About 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide

3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 26586669) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID26586669
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Name3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2sc3cc(Cl)ccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H16Cl2N2O5S/c1-26-12-6-9(7-13(27-2)16(12)28-3)18(24)22-23-19(25)17-15(21)11-5-4-10(20)8-14(11)29-17/h4-8H,1-3H3,(H,22,24)(H,23,25)
InChIKeyRUCVGOBRCRWBRC-UHFFFAOYSA-N
XLogP4.31
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide (CID 26586669) is 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide is COc1cc(C(=O)NNC(=O)c2sc3cc(Cl)ccc3c2Cl)cc(OC)c1OC.
What is the InChIKey of 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is RUCVGOBRCRWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/c1-26-12-6-9(7-13(27-2)16(12)28-3)18(24)22-23-19(25)17-15(21)11-5-4-10(20)8-14(11)29-17/h4-8H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 455.32 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 26586669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).