methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate

C23H30N2O3S — CID 166357805

IUPACmethyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCN(C(C)C(=O)Nc1c(C)cccc1C(C)C)C2
InChIInChI=1S/C23H30N2O3S/c1-14(2)18-9-6-8-15(3)21(18)24-22(26)16(4)25-11-7-10-19-17(13-25)12-20(29-19)23(27)28-5/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H,24,26)
InChIKeyUYFSAFSKQJKERZ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.74
Rot. Bonds5

About methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate

methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate (PubChem CID 166357805) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate
PubChem CID166357805
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Namemethyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCN(C(C)C(=O)Nc1c(C)cccc1C(C)C)C2
InChIInChI=1S/C23H30N2O3S/c1-14(2)18-9-6-8-15(3)21(18)24-22(26)16(4)25-11-7-10-19-17(13-25)12-20(29-19)23(27)28-5/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H,24,26)
InChIKeyUYFSAFSKQJKERZ-UHFFFAOYSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate with MolForge

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
2-methoxy-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 103029054
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
CID 138038502
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 8621429
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
5-(1-carboxyethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369206
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521
(3aS,6aR)-2-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680425
4-(2-methoxyethyl)-N-(2-methyl-6-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113104956
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate (CID 166357805) is methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate is COC(=O)c1cc2c(s1)CCCN(C(C)C(=O)Nc1c(C)cccc1C(C)C)C2.
What is the InChIKey of methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate?
The InChIKey is UYFSAFSKQJKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-14(2)18-9-6-8-15(3)21(18)24-22(26)16(4)25-11-7-10-19-17(13-25)12-20(29-19)23(27)28-5/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H,24,26).
What are the key properties of methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate?
methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine-2-carboxylate is sourced from PubChem (CID 166357805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).