tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate

C33H34FNO6S — CID 139408875

IUPACtert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H34FNO6S/c1-19-16-21(34)17-20(2)28(19)29(36)31-30(40-23-11-9-22(10-12-23)35-32(37)41-33(3,4)5)25-14-13-24(18-26(25)42-31)39-27-8-6-7-15-38-27/h9-14,16-18,27H,6-8,15H2,1-5H3,(H,35,37)
InChIKeyBWYNXXXXFMBFSQ-UHFFFAOYSA-N
MW591.70 g/mol
LogP8.93
Rot. Bonds7

About tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate

tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate (PubChem CID 139408875) has the molecular formula C33H34FNO6S and a molecular weight of 591.70 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
PubChem CID139408875
Molecular FormulaC33H34FNO6S
Molecular Weight591.70 g/mol
Exact Mass591.21
IUPAC Nametert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H34FNO6S/c1-19-16-21(34)17-20(2)28(19)29(36)31-30(40-23-11-9-22(10-12-23)35-32(37)41-33(3,4)5)25-14-13-24(18-26(25)42-31)39-27-8-6-7-15-38-27/h9-14,16-18,27H,6-8,15H2,1-5H3,(H,35,37)
InChIKeyBWYNXXXXFMBFSQ-UHFFFAOYSA-N
XLogP8.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408837
[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-phenylmethanone
CID 139409125
CID 153334484
CID 153334484
sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
CID 157249550
diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
CID 151321354
methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-1-benzothiophene-6-carboxylate
CID 170960102
(E)-3-[2-fluoro-4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224172
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
2-(3,4-dimethylphenoxy)oxane
CID 10987441
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
N-[4-(oxan-2-yloxy)phenyl]prop-2-enamide
CID 143844107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate (CID 139408875) is tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate?
The InChIKey is BWYNXXXXFMBFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO6S/c1-19-16-21(34)17-20(2)28(19)29(36)31-30(40-23-11-9-22(10-12-23)35-32(37)41-33(3,4)5)25-14-13-24(18-26(25)42-31)39-27-8-6-7-15-38-27/h9-14,16-18,27H,6-8,15H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate?
tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate has a molecular weight of 591.70 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate is sourced from PubChem (CID 139408875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).