5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid

C24H29N3O4S — CID 175750819

IUPAC5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid
SMILESCC(C)(C)C1(OC(=O)N2CC(Cc3cc4c(s3)C=C(C(=O)O)CC(N)=N4)C2)C=CC=CC1
InChIInChI=1S/C24H29N3O4S/c1-23(2,3)24(7-5-4-6-8-24)31-22(30)27-13-15(14-27)9-17-12-18-19(32-17)10-16(21(28)29)11-20(25)26-18/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H2,25,26)(H,28,29)
InChIKeyVNBKECCQVYMUAK-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.52
Rot. Bonds4

About 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid

5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid (PubChem CID 175750819) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid
PubChem CID175750819
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid
SMILESCC(C)(C)C1(OC(=O)N2CC(Cc3cc4c(s3)C=C(C(=O)O)CC(N)=N4)C2)C=CC=CC1
InChIInChI=1S/C24H29N3O4S/c1-23(2,3)24(7-5-4-6-8-24)31-22(30)27-13-15(14-27)9-17-12-18-19(32-17)10-16(21(28)29)11-20(25)26-18/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H2,25,26)(H,28,29)
InChIKeyVNBKECCQVYMUAK-UHFFFAOYSA-N
XLogP4.52
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825
tert-butyl 3-[(2R)-2-phenyl-2-trimethylsilyloxyethyl]azetidine-1-carboxylate
CID 162402021
tert-butyl 3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboxylate
CID 102655349
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
CID 177160341
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl 3-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655607
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid?
The IUPAC name of 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid (CID 175750819) is 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid.
What is the SMILES notation for 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid?
The canonical SMILES for 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid is CC(C)(C)C1(OC(=O)N2CC(Cc3cc4c(s3)C=C(C(=O)O)CC(N)=N4)C2)C=CC=CC1.
What is the InChIKey of 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid?
The InChIKey is VNBKECCQVYMUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-23(2,3)24(7-5-4-6-8-24)31-22(30)27-13-15(14-27)9-17-12-18-19(32-17)10-16(21(28)29)11-20(25)26-18/h4-7,10,12,15H,8-9,11,13-14H2,1-3H3,(H2,25,26)(H,28,29).
What are the key properties of 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid?
5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid has a molecular weight of 455.58 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1-(1-tert-butylcyclohexa-2,4-dien-1-yl)oxycarbonylazetidin-3-yl]methyl]-6H-thieno[3,2-b]azepine-7-carboxylic acid is sourced from PubChem (CID 175750819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).