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

C17H20ClFN2S — CID 75497186

IUPAC2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCN(C)Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1F
InChIInChI=1S/C17H20ClFN2S/c1-21(2)10-12-4-3-11(7-14(12)19)9-20-15-5-6-16-13(15)8-17(18)22-16/h3-4,7-8,15,20H,5-6,9-10H2,1-2H3
InChIKeyDWHNKKNUAYHWKW-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.38
Rot. Bonds5

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

2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 75497186) has the molecular formula C17H20ClFN2S and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID75497186
Molecular FormulaC17H20ClFN2S
Molecular Weight338.88 g/mol
Exact Mass338.10
IUPAC Name2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCN(C)Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1F
InChIInChI=1S/C17H20ClFN2S/c1-21(2)10-12-4-3-11(7-14(12)19)9-20-15-5-6-16-13(15)8-17(18)22-16/h3-4,7-8,15,20H,5-6,9-10H2,1-2H3
InChIKeyDWHNKKNUAYHWKW-UHFFFAOYSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 75497186) is 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is CN(C)Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1F.
What is the InChIKey of 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is DWHNKKNUAYHWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2S/c1-21(2)10-12-4-3-11(7-14(12)19)9-20-15-5-6-16-13(15)8-17(18)22-16/h3-4,7-8,15,20H,5-6,9-10H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 338.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 75497186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).