tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate

C17H23NO4S — CID 171884984

IUPACtert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc2ccsc12
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(21)18-9-7-13(19)14(20)12-6-4-5-11-8-10-23-15(11)12/h4-6,8,10,13-14,19-20H,7,9H2,1-3H3,(H,18,21)
InChIKeyOYFLUHFVSRBCQY-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884984) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884984
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cccc2ccsc12
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(21)18-9-7-13(19)14(20)12-6-4-5-11-8-10-23-15(11)12/h4-6,8,10,13-14,19-20H,7,9H2,1-3H3,(H,18,21)
InChIKeyOYFLUHFVSRBCQY-UHFFFAOYSA-N
XLogP3.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(2-chlorothiophen-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171884237
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
tert-butyl N-[3,4-dihydroxy-4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl]carbamate
CID 171885078
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(6-formyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884624
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate (CID 171884984) is tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cccc2ccsc12.
What is the InChIKey of tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is OYFLUHFVSRBCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)22-16(21)18-9-7-13(19)14(20)12-6-4-5-11-8-10-23-15(11)12/h4-6,8,10,13-14,19-20H,7,9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 337.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-benzothiophen-7-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).