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

C15H23ClN2O2S — CID 107241349

IUPACtert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H23ClN2O2S/c1-15(2,3)20-14(19)18-8-7-17-11-5-4-6-12-10(11)9-13(16)21-12/h9,11,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyHQTPWHWBFRFLLO-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.89
Rot. Bonds4

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

tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate (PubChem CID 107241349) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
PubChem CID107241349
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Nametert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H23ClN2O2S/c1-15(2,3)20-14(19)18-8-7-17-11-5-4-6-12-10(11)9-13(16)21-12/h9,11,17H,4-8H2,1-3H3,(H,18,19)
InChIKeyHQTPWHWBFRFLLO-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.89
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-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]carbamate
CID 115715340
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
CID 107242675
tert-butyl 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]pyrrolidine-1-carboxylate
CID 107239349
tert-butyl N-[1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propan-2-yl]carbamate
CID 107247702
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
N-butan-2-yl-3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82689739
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789
methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate
CID 82690228
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate (CID 107241349) is tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1CCCc2sc(Cl)cc21.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate?
The InChIKey is HQTPWHWBFRFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-15(2,3)20-14(19)18-8-7-17-11-5-4-6-12-10(11)9-13(16)21-12/h9,11,17H,4-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate has a molecular weight of 330.88 g/mol, XLogP of 3.89, 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-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 107241349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).