tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

C25H28N2O4S — CID 68866610

IUPACtert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H28N2O4S/c1-6-25(21-10-8-14-32-21)18-15-17(11-12-20(18)26(5)22(28)16-30-25)19-9-7-13-27(19)23(29)31-24(2,3)4/h7-15H,6,16H2,1-5H3
InChIKeyVVVZWVRWCJZLNH-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (PubChem CID 68866610) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
PubChem CID68866610
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nametert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
SMILESCCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C25H28N2O4S/c1-6-25(21-10-8-14-32-21)18-15-17(11-12-20(18)26(5)22(28)16-30-25)19-9-7-13-27(19)23(29)31-24(2,3)4/h7-15H,6,16H2,1-5H3
InChIKeyVVVZWVRWCJZLNH-UHFFFAOYSA-N
XLogP5.65
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
CID 69126541
5'-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-2'-oxo-1-(phenylmethoxyamino)spiro[cyclohexene-6,3'-indole]-1'-carboxylic acid
CID 91235047
6-(4-bromoanilino)-4-ethyl-1-methyl-4-thiophen-2-yl-3,1-benzoxazin-2-one
CID 69214092
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
CID 22027825
tert-butyl 2-cyano-5-(9-fluoro-5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11363341
tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate
CID 59898576
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
CID 58902477
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
tert-butyl 2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]pyrrole-1-carboxylate
CID 68654540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate (CID 68866610) is tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is CCC1(c2cccs2)OCC(=O)N(C)c2ccc(-c3cccn3C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
The InChIKey is VVVZWVRWCJZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-6-25(21-10-8-14-32-21)18-15-17(11-12-20(18)26(5)22(28)16-30-25)19-9-7-13-27(19)23(29)31-24(2,3)4/h7-15H,6,16H2,1-5H3.
What are the key properties of tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate?
tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 68866610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).