tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate

C14H20BrNO2S — CID 67258945

IUPACtert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate
SMILESCN(CC1CCc2sc(Br)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16(4)8-9-5-6-11-10(9)7-12(15)19-11/h7,9H,5-6,8H2,1-4H3
InChIKeyULVOVDNVCHSKIY-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate

tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate (PubChem CID 67258945) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate
PubChem CID67258945
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Nametert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate
SMILESCN(CC1CCc2sc(Br)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16(4)8-9-5-6-11-10(9)7-12(15)19-11/h7,9H,5-6,8H2,1-4H3
InChIKeyULVOVDNVCHSKIY-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate (CID 67258945) is tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate is CN(CC1CCc2sc(Br)cc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate?
The InChIKey is ULVOVDNVCHSKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16(4)8-9-5-6-11-10(9)7-12(15)19-11/h7,9H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate has a molecular weight of 346.29 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 67258945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).