tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate

C15H24N2O2S — CID 115715340

IUPACtert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCCc2sccc21
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-9-8-16-12-5-4-6-13-11(12)7-10-20-13/h7,10,12,16H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyAKFASNWKVIDAAE-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate

tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (PubChem CID 115715340) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
PubChem CID115715340
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nametert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCCc2sccc21
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-9-8-16-12-5-4-6-13-11(12)7-10-20-13/h7,10,12,16H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyAKFASNWKVIDAAE-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 103785754
tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 107245675
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclopropyl]carbamate
CID 107237762
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97322558
N-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62841242
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (CID 115715340) is tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1CCCc2sccc21.
What is the InChIKey of tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The InChIKey is AKFASNWKVIDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)19-14(18)17-9-8-16-12-5-4-6-13-11(12)7-10-20-13/h7,10,12,16H,4-6,8-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate has a molecular weight of 296.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is sourced from PubChem (CID 115715340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).