tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate

C17H27ClN2O2S — CID 107242675

IUPACtert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNC1CCc2sc(Cl)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN2O2S/c1-5-20(16(21)22-17(2,3)4)10-6-9-19-13-7-8-14-12(13)11-15(18)23-14/h11,13,19H,5-10H2,1-4H3
InChIKeyHAULTYJWMICRCU-UHFFFAOYSA-N
MW358.94 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate

tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate (PubChem CID 107242675) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
PubChem CID107242675
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Nametert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNC1CCc2sc(Cl)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN2O2S/c1-5-20(16(21)22-17(2,3)4)10-6-9-19-13-7-8-14-12(13)11-15(18)23-14/h11,13,19H,5-10H2,1-4H3
InChIKeyHAULTYJWMICRCU-UHFFFAOYSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate with MolForge

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Related Compounds

methyl 4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]butanoate
CID 81252064
tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate
CID 107242640
tert-butyl N-ethyl-N-[3-[(4-propylcyclohexyl)amino]propyl]carbamate
CID 107242772
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-methylpropanamide
CID 81252804
2-chloro-N-(3-methylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251743
tert-butyl N-ethyl-N-[3-[(2-methylcyclohexyl)amino]propyl]carbamate
CID 107242659
tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
CID 102672059
N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 81251528
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359159
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 81252412
2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 112552936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate (CID 107242675) is tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate is CCN(CCCNC1CCc2sc(Cl)cc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate?
The InChIKey is HAULTYJWMICRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2S/c1-5-20(16(21)22-17(2,3)4)10-6-9-19-13-7-8-14-12(13)11-15(18)23-14/h11,13,19H,5-10H2,1-4H3.
What are the key properties of tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate?
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate has a molecular weight of 358.94 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate is sourced from PubChem (CID 107242675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).