tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid

C24H29NO4S — CID 67015910

IUPACtert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid
SMILESCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)sc3c2)cc1
InChIInChI=1S/C24H29NO4S/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27)
InChIKeyQKPRCHOWRMOCID-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.72
Rot. Bonds7

About tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid

tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid (PubChem CID 67015910) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid
PubChem CID67015910
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Nametert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid
SMILESCCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)sc3c2)cc1
InChIInChI=1S/C24H29NO4S/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27)
InChIKeyQKPRCHOWRMOCID-UHFFFAOYSA-N
XLogP6.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015833
tert-butyl-[1-[6-[(4-propoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015773
acetaldehyde;1-[6-[(4-ethoxyphenyl)methoxy]-1-benzothiophen-2-yl]-N-methylethanamine
CID 143982637
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
CID 146482980
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
2-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-3-yl]propanoic acid
CID 58047621
6-ethoxy-2-[(4-propylphenoxy)methyl]-1-benzothiophene
CID 140923523
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
(4-ethoxyphenyl)methyl 2-methylbutanoate
CID 146892900
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353
tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid (CID 67015910) is tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid is CCOc1ccc(OCc2ccc3cc(C(C)N(C(=O)O)C(C)(C)C)sc3c2)cc1.
What is the InChIKey of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid?
The InChIKey is QKPRCHOWRMOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-6-28-19-9-11-20(12-10-19)29-15-17-7-8-18-14-21(30-22(18)13-17)16(2)25(23(26)27)24(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid has a molecular weight of 427.57 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzothiophen-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 67015910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).