1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone

C14H19N3O3S — CID 115964142

IUPAC1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H19N3O3S/c1-10(18)13-8-12(17(19)20)14(21-13)16-7-3-6-15-5-2-4-11(15)9-16/h8,11H,2-7,9H2,1H3
InChIKeyGIMPBFKKVTUUNK-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.53
Rot. Bonds3

About 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone

1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964142) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964142
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H19N3O3S/c1-10(18)13-8-12(17(19)20)14(21-13)16-7-3-6-15-5-2-4-11(15)9-16/h8,11H,2-7,9H2,1H3
InChIKeyGIMPBFKKVTUUNK-UHFFFAOYSA-N
XLogP2.53
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone with MolForge

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Related Compounds

2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 115964200
1-[4-nitro-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 112622991
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
CID 2820095
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
tert-butyl (2S)-1-(5-acetyl-3-nitrothiophen-2-yl)pyrrolidine-2-carboxylate
CID 91650471
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone (CID 115964142) is 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CCCN3CCCC3C2)s1.
What is the InChIKey of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is GIMPBFKKVTUUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10(18)13-8-12(17(19)20)14(21-13)16-7-3-6-15-5-2-4-11(15)9-16/h8,11H,2-7,9H2,1H3.
What are the key properties of 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 309.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).