4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide

C16H14BrN3O2S — CID 24533035

IUPAC4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cc(Br)cn2C)sc2ccccc12
InChIInChI=1S/C16H14BrN3O2S/c1-9-11-5-3-4-6-13(11)23-14(9)16(22)19-18-15(21)12-7-10(17)8-20(12)2/h3-8H,1-2H3,(H,18,21)(H,19,22)
InChIKeySEHGCNNXRHWBEZ-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.39
Rot. Bonds2

About 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide (PubChem CID 24533035) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide
PubChem CID24533035
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Name4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cc(Br)cn2C)sc2ccccc12
InChIInChI=1S/C16H14BrN3O2S/c1-9-11-5-3-4-6-13(11)23-14(9)16(22)19-18-15(21)12-7-10(17)8-20(12)2/h3-8H,1-2H3,(H,18,21)(H,19,22)
InChIKeySEHGCNNXRHWBEZ-UHFFFAOYSA-N
XLogP3.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.39
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-chlorobenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086688
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-(furan-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 30376404
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbohydrazide
CID 24533036
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
4-bromo-N'-(4-fluorobenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 27036737
4-bromo-1-methyl-N-naphthalen-1-ylpyrrole-2-carboxamide
CID 43410998
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 24533043
4-bromo-N-(3-chloro-2-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 43411021
N'-(4-ethoxybenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086470
4-bromo-1-methyl-N'-(2-thiophen-2-ylacetyl)pyrrole-2-carbohydrazide
CID 27021573
4-bromo-N'-[2-(difluoromethoxy)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 31293480
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide (CID 24533035) is 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide is Cc1c(C(=O)NNC(=O)c2cc(Br)cn2C)sc2ccccc12.
What is the InChIKey of 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide?
The InChIKey is SEHGCNNXRHWBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-9-11-5-3-4-6-13(11)23-14(9)16(22)19-18-15(21)12-7-10(17)8-20(12)2/h3-8H,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide has a molecular weight of 392.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-(3-methyl-1-benzothiophene-2-carbonyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 24533035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).