tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane

C27H31ClN2O4S — CID 176919907

IUPACtert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2cc3c(cc2Cl)OCCc2ccsc2-3)cc1
InChIInChI=1S/C25H25ClN2O4S.C2H6/c1-25(2,3)32-24(30)27-14-15-4-6-17(7-5-15)28-23(29)18-12-19-21(13-20(18)26)31-10-8-16-9-11-33-22(16)19;1-2/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,27,30)(H,28,29);1-2H3
InChIKeyYQFNOQRBXDCMBU-UHFFFAOYSA-N
MW515.08 g/mol
LogP7.31
Rot. Bonds4

About tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane

tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane (PubChem CID 176919907) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
PubChem CID176919907
Molecular FormulaC27H31ClN2O4S
Molecular Weight515.08 g/mol
Exact Mass514.17
IUPAC Nametert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2cc3c(cc2Cl)OCCc2ccsc2-3)cc1
InChIInChI=1S/C25H25ClN2O4S.C2H6/c1-25(2,3)32-24(30)27-14-15-4-6-17(7-5-15)28-23(29)18-12-19-21(13-20(18)26)31-10-8-16-9-11-33-22(16)19;1-2/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,27,30)(H,28,29);1-2H3
InChIKeyYQFNOQRBXDCMBU-UHFFFAOYSA-N
XLogP7.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane with MolForge

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Related Compounds

methyl 3-[9-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[ethyl(propyl)amino]pyridine-2-carboxylate
CID 176920672
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 176920653
tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
CID 176920581
tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 66877970
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
CID 175843419
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane (CID 176919907) is tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2cc3c(cc2Cl)OCCc2ccsc2-3)cc1.
What is the InChIKey of tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane?
The InChIKey is YQFNOQRBXDCMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S.C2H6/c1-25(2,3)32-24(30)27-14-15-4-6-17(7-5-15)28-23(29)18-12-19-21(13-20(18)26)31-10-8-16-9-11-33-22(16)19;1-2/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,27,30)(H,28,29);1-2H3.
What are the key properties of tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane?
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane has a molecular weight of 515.08 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 176919907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).