(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone

C23H15ClN2O3S — CID 1116784

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H15ClN2O3S/c24-21-17-12-11-16(26(28)29)13-20(17)30-22(21)23(27)25-18-7-3-1-5-14(18)9-10-15-6-2-4-8-19(15)25/h1-8,11-13H,9-10H2
InChIKeyQCHNHRBYKXZLJH-UHFFFAOYSA-N
MW434.90 g/mol
LogP6.54
Rot. Bonds2

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone (PubChem CID 1116784) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
PubChem CID1116784
Molecular FormulaC23H15ClN2O3S
Molecular Weight434.90 g/mol
Exact Mass434.05
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C23H15ClN2O3S/c24-21-17-12-11-16(26(28)29)13-20(17)30-22(21)23(27)25-18-7-3-1-5-14(18)9-10-15-6-2-4-8-19(15)25/h1-8,11-13H,9-10H2
InChIKeyQCHNHRBYKXZLJH-UHFFFAOYSA-N
XLogP6.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112810219
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
(3,6-dichloro-1-benzothiophen-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1117370
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772759
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
3-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17379107
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone (CID 1116784) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone is O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone?
The InChIKey is QCHNHRBYKXZLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c24-21-17-12-11-16(26(28)29)13-20(17)30-22(21)23(27)25-18-7-3-1-5-14(18)9-10-15-6-2-4-8-19(15)25/h1-8,11-13H,9-10H2.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone has a molecular weight of 434.90 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone is sourced from PubChem (CID 1116784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).