N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C12H11BrClNS2 — CID 81252511

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESClc1cc2c(s1)CCC2NCc1sccc1Br
InChIInChI=1S/C12H11BrClNS2/c13-8-3-4-16-11(8)6-15-9-1-2-10-7(9)5-12(14)17-10/h3-5,9,15H,1-2,6H2
InChIKeyUGXVKOXBLDJOHU-UHFFFAOYSA-N
MW348.72 g/mol
LogP5.00
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81252511) has the molecular formula C12H11BrClNS2 and a molecular weight of 348.72 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81252511
Molecular FormulaC12H11BrClNS2
Molecular Weight348.72 g/mol
Exact Mass346.92
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESClc1cc2c(s1)CCC2NCc1sccc1Br
InChIInChI=1S/C12H11BrClNS2/c13-8-3-4-16-11(8)6-15-9-1-2-10-7(9)5-12(14)17-10/h3-5,9,15H,1-2,6H2
InChIKeyUGXVKOXBLDJOHU-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81252511) is N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Clc1cc2c(s1)CCC2NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is UGXVKOXBLDJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNS2/c13-8-3-4-16-11(8)6-15-9-1-2-10-7(9)5-12(14)17-10/h3-5,9,15H,1-2,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 348.72 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81252511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).