3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine

C20H15N3O2S — CID 18450714

IUPAC3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
SMILESNc1ccc(-c2csc3c(-c4ccc5c(c4)OCO5)cnc(N)c23)cc1
InChIInChI=1S/C20H15N3O2S/c21-13-4-1-11(2-5-13)15-9-26-19-14(8-23-20(22)18(15)19)12-3-6-16-17(7-12)25-10-24-16/h1-9H,10,21H2,(H2,22,23)
InChIKeyBGJLIIDDVRPLKJ-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.52
Rot. Bonds2

About 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine

3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine (PubChem CID 18450714) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
PubChem CID18450714
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
SMILESNc1ccc(-c2csc3c(-c4ccc5c(c4)OCO5)cnc(N)c23)cc1
InChIInChI=1S/C20H15N3O2S/c21-13-4-1-11(2-5-13)15-9-26-19-14(8-23-20(22)18(15)19)12-3-6-16-17(7-12)25-10-24-16/h1-9H,10,21H2,(H2,22,23)
InChIKeyBGJLIIDDVRPLKJ-UHFFFAOYSA-N
XLogP4.52
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine (CID 18450714) is 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine is Nc1ccc(-c2csc3c(-c4ccc5c(c4)OCO5)cnc(N)c23)cc1.
What is the InChIKey of 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is BGJLIIDDVRPLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c21-13-4-1-11(2-5-13)15-9-26-19-14(8-23-20(22)18(15)19)12-3-6-16-17(7-12)25-10-24-16/h1-9H,10,21H2,(H2,22,23).
What are the key properties of 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine?
3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 361.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 18450714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).