6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

C15H13Cl2NO2S — CID 81233576

IUPAC6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(s1)CCC2Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C15H13Cl2NO2S/c16-9-6-12-13(20-4-3-19-12)7-11(9)18-10-1-2-14-8(10)5-15(17)21-14/h5-7,10,18H,1-4H2
InChIKeyWQTYFELADBJBEV-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.93
Rot. Bonds2

About 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 81233576) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID81233576
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Name6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(s1)CCC2Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C15H13Cl2NO2S/c16-9-6-12-13(20-4-3-19-12)7-11(9)18-10-1-2-14-8(10)5-15(17)21-14/h5-7,10,18H,1-4H2
InChIKeyWQTYFELADBJBEV-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 81233576) is 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is Clc1cc2c(s1)CCC2Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is WQTYFELADBJBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c16-9-6-12-13(20-4-3-19-12)7-11(9)18-10-1-2-14-8(10)5-15(17)21-14/h5-7,10,18H,1-4H2.
What are the key properties of 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 342.25 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 81233576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).