N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C13H21ClN2OS — CID 81251528

IUPACN-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C13H21ClN2OS/c1-16(7-8-17-2)6-5-15-11-3-4-12-10(11)9-13(14)18-12/h9,11,15H,3-8H2,1-2H3
InChIKeyBPUPSBMKTDCVRI-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.56
Rot. Bonds7

About N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 81251528) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID81251528
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC NameN-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C13H21ClN2OS/c1-16(7-8-17-2)6-5-15-11-3-4-12-10(11)9-13(14)18-12/h9,11,15H,3-8H2,1-2H3
InChIKeyBPUPSBMKTDCVRI-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 81251528) is N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNC1CCc2sc(Cl)cc21.
What is the InChIKey of N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is BPUPSBMKTDCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c1-16(7-8-17-2)6-5-15-11-3-4-12-10(11)9-13(14)18-12/h9,11,15H,3-8H2,1-2H3.
What are the key properties of N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 288.84 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 81251528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).