2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide

C20H21N3O3S — CID 58465717

IUPAC2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide
SMILESCC1(C)CN(C(=O)c2cc3ccccc3s2)Cc2cc(C(=O)NO)cn2C1
InChIInChI=1S/C20H21N3O3S/c1-20(2)11-22-9-14(18(24)21-26)7-15(22)10-23(12-20)19(25)17-8-13-5-3-4-6-16(13)27-17/h3-9,26H,10-12H2,1-2H3,(H,21,24)
InChIKeyBJXXCHOMIAWRJF-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.50
Rot. Bonds2

About 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide

2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide (PubChem CID 58465717) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide
PubChem CID58465717
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide
SMILESCC1(C)CN(C(=O)c2cc3ccccc3s2)Cc2cc(C(=O)NO)cn2C1
InChIInChI=1S/C20H21N3O3S/c1-20(2)11-22-9-14(18(24)21-26)7-15(22)10-23(12-20)19(25)17-8-13-5-3-4-6-16(13)27-17/h3-9,26H,10-12H2,1-2H3,(H,21,24)
InChIKeyBJXXCHOMIAWRJF-UHFFFAOYSA-N
XLogP3.50
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide
CID 58465839
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
1-benzothiophen-2-yl-[(7R)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 124789016
4-[(1R)-3-(1-benzothiophen-2-yl)-1-cyclopropyl-3-oxopropyl]-N-hydroxybenzamide
CID 58417207
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
N-[cyclopropyl-[4-(hydroxycarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 87384206

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide?
The IUPAC name of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide (CID 58465717) is 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide?
The canonical SMILES for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide is CC1(C)CN(C(=O)c2cc3ccccc3s2)Cc2cc(C(=O)NO)cn2C1.
What is the InChIKey of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide?
The InChIKey is BJXXCHOMIAWRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-20(2)11-22-9-14(18(24)21-26)7-15(22)10-23(12-20)19(25)17-8-13-5-3-4-6-16(13)27-17/h3-9,26H,10-12H2,1-2H3,(H,21,24).
What are the key properties of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide?
2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-4,4-dimethyl-3,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepine-8-carboxamide is sourced from PubChem (CID 58465717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).