[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone

C29H25FN2OS — CID 142512188

IUPAC[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
SMILESC=C(Nc1ccccc1C)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C29H25FN2OS/c1-18-8-10-21(11-9-18)29(33)32-15-14-22-16-27(20(3)31-25-7-5-4-6-19(25)2)34-28(22)24-13-12-23(30)17-26(24)32/h4-13,16-17,31H,3,14-15H2,1-2H3
InChIKeyVKEJGHIESLSFBZ-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.46
Rot. Bonds4

About [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone

[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone (PubChem CID 142512188) has the molecular formula C29H25FN2OS and a molecular weight of 468.60 g/mol. Its IUPAC name is [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
PubChem CID142512188
Molecular FormulaC29H25FN2OS
Molecular Weight468.60 g/mol
Exact Mass468.17
IUPAC Name[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
SMILESC=C(Nc1ccccc1C)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C29H25FN2OS/c1-18-8-10-21(11-9-18)29(33)32-15-14-22-16-27(20(3)31-25-7-5-4-6-19(25)2)34-28(22)24-13-12-23(30)17-26(24)32/h4-13,16-17,31H,3,14-15H2,1-2H3
InChIKeyVKEJGHIESLSFBZ-UHFFFAOYSA-N
XLogP7.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 142512254
1-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]-3-(2-methylphenyl)urea
CID 46384359
8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
N-(2,6-dimethylphenyl)-8-fluoro-6-[4-(methylamino)benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbaldehyde
CID 142512360
8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249026
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-(oxan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388969
8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-[methyl(oxolan-2-ylmethyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 149007063
N-(3,5-dichloro-4-pyridinyl)-8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389315
8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389067

Frequently Asked Questions

What is the IUPAC name of [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The IUPAC name of [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone (CID 142512188) is [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone is C=C(Nc1ccccc1C)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The InChIKey is VKEJGHIESLSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2OS/c1-18-8-10-21(11-9-18)29(33)32-15-14-22-16-27(20(3)31-25-7-5-4-6-19(25)2)34-28(22)24-13-12-23(30)17-26(24)32/h4-13,16-17,31H,3,14-15H2,1-2H3.
What are the key properties of [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
[8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone has a molecular weight of 468.60 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-2-[1-(2-methylanilino)ethenyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 142512188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).