(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone

C20H16N2O3S — CID 130187500

IUPAC(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
SMILESCc1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C20H16N2O3S/c1-13-12-15-10-11-21(18-5-3-2-4-17(18)19(15)26-13)20(23)14-6-8-16(9-7-14)22(24)25/h2-9,12H,10-11H2,1H3
InChIKeyVDEPIQFFZUDTGF-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.83
Rot. Bonds2

About (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone

(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone (PubChem CID 130187500) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
PubChem CID130187500
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
SMILESCc1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C20H16N2O3S/c1-13-12-15-10-11-21(18-5-3-2-4-17(18)19(15)26-13)20(23)14-6-8-16(9-7-14)22(24)25/h2-9,12H,10-11H2,1H3
InChIKeyVDEPIQFFZUDTGF-UHFFFAOYSA-N
XLogP4.83
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.83
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

(12-methyl-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-7-yl)-(4-nitrophenyl)methanone
CID 145380128
2-(2-fluorophenyl)-1-[6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159730946
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
methyl 3-fluoro-6-(4-nitrobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 137391491
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
CID 153352465

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone (CID 130187500) is (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone is Cc1cc2c(s1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
The InChIKey is VDEPIQFFZUDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-13-12-15-10-11-21(18-5-3-2-4-17(18)19(15)26-13)20(23)14-6-8-16(9-7-14)22(24)25/h2-9,12H,10-11H2,1H3.
What are the key properties of (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone?
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone has a molecular weight of 364.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 130187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).