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

C19H17ClN2O5S — CID 2796436

IUPAC3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H17ClN2O5S/c1-25-12-8-10(9-13(26-2)16(12)27-3)18(23)21-22-19(24)17-15(20)11-6-4-5-7-14(11)28-17/h4-9H,1-3H3,(H,21,23)(H,22,24)
InChIKeyCNQVXZLKPRNWPC-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.66
Rot. Bonds5

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

3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 2796436) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
PubChem CID2796436
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C19H17ClN2O5S/c1-25-12-8-10(9-13(26-2)16(12)27-3)18(23)21-22-19(24)17-15(20)11-6-4-5-7-14(11)28-17/h4-9H,1-3H3,(H,21,23)(H,22,24)
InChIKeyCNQVXZLKPRNWPC-UHFFFAOYSA-N
XLogP3.66
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.66
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-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide (CID 2796436) is 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide is COc1cc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC.
What is the InChIKey of 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is CNQVXZLKPRNWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-25-12-8-10(9-13(26-2)16(12)27-3)18(23)21-22-19(24)17-15(20)11-6-4-5-7-14(11)28-17/h4-9H,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 420.87 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(3,4,5-trimethoxybenzoyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2796436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).