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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Related Compounds

1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
7-(3-methylsulfonylphenyl)-3-phenylthieno[3,2-c]pyridin-4-amine
CID 141322450
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010031
[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine
CID 96669022
4-amino-3-(2,3-dihydro-1H-indol-5-yl)-7-[4-[(sulfinoamino)methyl]phenyl]thieno[3,2-c]pyridine
CID 174693975
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
3-(2,3-dihydro-1H-indol-5-yl)-7-pyridin-3-ylthieno[3,2-c]pyridin-4-amine
CID 59823455
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218
4-([1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline
CID 10563622

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).