tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate

C17H23NO2S — CID 168763872

IUPACtert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
SMILESC[C@@H](Cc1ccc2sccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2S/c1-12(18(5)16(19)20-17(2,3)4)10-13-6-7-15-14(11-13)8-9-21-15/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1
InChIKeyDMTCDFWPXSYRDM-LBPRGKRZSA-N
MW305.44 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 168763872) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
PubChem CID168763872
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Nametert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
SMILESC[C@@H](Cc1ccc2sccc2c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2S/c1-12(18(5)16(19)20-17(2,3)4)10-13-6-7-15-14(11-13)8-9-21-15/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1
InChIKeyDMTCDFWPXSYRDM-LBPRGKRZSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-(1-benzofuran-5-yl)propan-2-yl]-N-methylcarbamate
CID 168745505
tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
CID 134426854
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-(1-benzothiophen-6-yl)-N-methylcarbamate
CID 68856186
tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
CID 171534446
[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11825637
(2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate
CID 157214986
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(4S)-4-(1-benzothiophen-5-ylmethylamino)-2-methylpentan-2-ol
CID 95124233
tert-butyl N-[(2R)-1-(1-aminoethylideneamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
CID 59047476
methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate
CID 67669679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate (CID 168763872) is tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate is C[C@@H](Cc1ccc2sccc2c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is DMTCDFWPXSYRDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12(18(5)16(19)20-17(2,3)4)10-13-6-7-15-14(11-13)8-9-21-15/h6-9,11-12H,10H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 305.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168763872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).