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

C18H30N2O2S — CID 107245675

IUPACtert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)N(CCNC1CCCc2sccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2S/c1-13(2)20(17(21)22-18(3,4)5)11-10-19-15-7-6-8-16-14(15)9-12-23-16/h9,12-13,15,19H,6-8,10-11H2,1-5H3
InChIKeyCFVBDWDDNAWJNC-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.36
Rot. Bonds5

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

tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (PubChem CID 107245675) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
PubChem CID107245675
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
SMILESCC(C)N(CCNC1CCCc2sccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2S/c1-13(2)20(17(21)22-18(3,4)5)11-10-19-15-7-6-8-16-14(15)9-12-23-16/h9,12-13,15,19H,6-8,10-11H2,1-5H3
InChIKeyCFVBDWDDNAWJNC-UHFFFAOYSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-propan-2-yl-N-[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
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112568334
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
tert-butyl N-[2-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 103785754
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',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
N-(3-methylbutan-2-yl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetamide
CID 62840306
N-(3-methylsulfanylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115716159
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate (CID 107245675) is tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is CC(C)N(CCNC1CCCc2sccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
The InChIKey is CFVBDWDDNAWJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13(2)20(17(21)22-18(3,4)5)11-10-19-15-7-6-8-16-14(15)9-12-23-16/h9,12-13,15,19H,6-8,10-11H2,1-5H3.
What are the key properties of tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate?
tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate has a molecular weight of 338.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propan-2-yl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate is sourced from PubChem (CID 107245675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).