N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C14H13BrClNS — CID 107629950

IUPACN-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1c(Br)cccc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H13BrClNS/c1-8-10(15)3-2-4-11(8)17-12-5-6-13-9(12)7-14(16)18-13/h2-4,7,12,17H,5-6H2,1H3
InChIKeyXWSVQCSMMYAHTH-UHFFFAOYSA-N
MW342.69 g/mol
LogP5.57
Rot. Bonds2

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

N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 107629950) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID107629950
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC NameN-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1c(Br)cccc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H13BrClNS/c1-8-10(15)3-2-4-11(8)17-12-5-6-13-9(12)7-14(16)18-13/h2-4,7,12,17H,5-6H2,1H3
InChIKeyXWSVQCSMMYAHTH-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251828
2-chloro-N-(2,3-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252677
2-chloro-N-(2,4-dibromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251839
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 103411527
2-chloro-N-(2-iodophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252050
5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]naphthalen-1-ol
CID 81233900
N-(4-bromo-2-chlorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251718
N-(3-bromo-2-methylphenyl)-6-methyl-2,3-dihydro-1H-inden-1-amine
CID 107630133
2-chloro-N-[2-[(dimethylamino)methyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251416
[2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]methanol
CID 81252902
2-chloro-N-(3-methylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252491
4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 81251956

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 107629950) is N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Cc1c(Br)cccc1NC1CCc2sc(Cl)cc21.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is XWSVQCSMMYAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNS/c1-8-10(15)3-2-4-11(8)17-12-5-6-13-9(12)7-14(16)18-13/h2-4,7,12,17H,5-6H2,1H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 342.69 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 107629950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).