tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate

C21H23FN2O2S — CID 170132108

IUPACtert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate
SMILESCC1=CC=c2c(C(=O)OC(C)(C)C)c(Nc3ccc(C)cc3F)sc2=NC1
InChIInChI=1S/C21H23FN2O2S/c1-12-7-9-16(15(22)10-12)24-19-17(20(25)26-21(3,4)5)14-8-6-13(2)11-23-18(14)27-19/h6-10,24H,11H2,1-5H3
InChIKeyRCUSIBQSAZTBKM-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate

tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate (PubChem CID 170132108) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate
PubChem CID170132108
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate
SMILESCC1=CC=c2c(C(=O)OC(C)(C)C)c(Nc3ccc(C)cc3F)sc2=NC1
InChIInChI=1S/C21H23FN2O2S/c1-12-7-9-16(15(22)10-12)24-19-17(20(25)26-21(3,4)5)14-8-6-13(2)11-23-18(14)27-19/h6-10,24H,11H2,1-5H3
InChIKeyRCUSIBQSAZTBKM-UHFFFAOYSA-N
XLogP4.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
CID 167133053
tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
CID 135382834
ethyl 6-(2-fluoro-4-methylanilino)-5-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxylate
CID 126592438
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
ethane;N-ethoxy-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476271
N-(2-fluoro-4-methylphenyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42887934
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
N-(cyclopropylmethoxy)-2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476310
N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate (CID 170132108) is tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate is CC1=CC=c2c(C(=O)OC(C)(C)C)c(Nc3ccc(C)cc3F)sc2=NC1.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate?
The InChIKey is RCUSIBQSAZTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-12-7-9-16(15(22)10-12)24-19-17(20(25)26-21(3,4)5)14-8-6-13(2)11-23-18(14)27-19/h6-10,24H,11H2,1-5H3.
What are the key properties of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate?
tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate is sourced from PubChem (CID 170132108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).