6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine

C21H17N3O2S — CID 44968239

IUPAC6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
SMILESc1csc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H17N3O2S/c1-2-16(27-9-1)7-8-22-21-17-10-14(3-5-18(17)23-12-24-21)15-4-6-19-20(11-15)26-13-25-19/h1-6,9-12H,7-8,13H2,(H,22,23,24)
InChIKeyIEQIEKQPSFBCBG-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.74
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine (PubChem CID 44968239) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
PubChem CID44968239
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
SMILESc1csc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H17N3O2S/c1-2-16(27-9-1)7-8-22-21-17-10-14(3-5-18(17)23-12-24-21)15-4-6-19-20(11-15)26-13-25-19/h1-6,9-12H,7-8,13H2,(H,22,23,24)
InChIKeyIEQIEKQPSFBCBG-UHFFFAOYSA-N
XLogP4.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine (CID 44968239) is 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine is c1csc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine?
The InChIKey is IEQIEKQPSFBCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-16(27-9-1)7-8-22-21-17-10-14(3-5-18(17)23-12-24-21)15-4-6-19-20(11-15)26-13-25-19/h1-6,9-12H,7-8,13H2,(H,22,23,24).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 44968239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).