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

C18H28N2O2S — CID 103785754

IUPACtert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC1CCCc2sccc21)C1CC1
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)19-11-15(12-7-8-12)20-14-5-4-6-16-13(14)9-10-23-16/h9-10,12,14-15,20H,4-8,11H2,1-3H3,(H,19,21)
InChIKeyNZBYJZWTEXWVNS-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.02
Rot. Bonds5

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

tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (PubChem CID 103785754) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
PubChem CID103785754
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Nametert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC1CCCc2sccc21)C1CC1
InChIInChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)19-11-15(12-7-8-12)20-14-5-4-6-16-13(14)9-10-23-16/h9-10,12,14-15,20H,4-8,11H2,1-3H3,(H,19,21)
InChIKeyNZBYJZWTEXWVNS-UHFFFAOYSA-N
XLogP4.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclopropyl]carbamate
CID 107237762
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
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 97300299
tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 67448024
tert-butyl N-[2-cyclopropyl-2-[1-(1,3-thiazol-2-yl)ethylamino]ethyl]carbamate
CID 103898794
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
tert-butyl N-[2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propyl]carbamate
CID 107248561
tert-butyl N-[(2R)-2-cyclopropyl-2-(furan-2-carbonylamino)ethyl]carbamate
CID 95776013
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (CID 103785754) is tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC1CCCc2sccc21)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The InChIKey is NZBYJZWTEXWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-18(2,3)22-17(21)19-11-15(12-7-8-12)20-14-5-4-6-16-13(14)9-10-23-16/h9-10,12,14-15,20H,4-8,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate has a molecular weight of 336.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is sourced from PubChem (CID 103785754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).