1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone

C14H15N3O3S — CID 119415603

IUPAC1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCNCC1
InChIInChI=1S/C14H15N3O3S/c18-14(16-6-1-4-15-5-7-16)13-9-10-8-11(17(19)20)2-3-12(10)21-13/h2-3,8-9,15H,1,4-7H2
InChIKeyPFCWBMMYBRVLLW-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.24
Rot. Bonds2

About 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone

1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 119415603) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID119415603
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCNCC1
InChIInChI=1S/C14H15N3O3S/c18-14(16-6-1-4-15-5-7-16)13-9-10-8-11(17(19)20)2-3-12(10)21-13/h2-3,8-9,15H,1,4-7H2
InChIKeyPFCWBMMYBRVLLW-UHFFFAOYSA-N
XLogP2.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
CID 131866422
CID 131866422
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120805166
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone (CID 119415603) is 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is PFCWBMMYBRVLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(16-6-1-4-15-5-7-16)13-9-10-8-11(17(19)20)2-3-12(10)21-13/h2-3,8-9,15H,1,4-7H2.
What are the key properties of 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone?
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 305.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 119415603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).