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

C20H15N3O2S — CID 3232621

IUPAC6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyQFBOPHGXTBOQRN-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.70
Rot. Bonds4

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

6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine (PubChem CID 3232621) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
PubChem CID3232621
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)
InChIKeyQFBOPHGXTBOQRN-UHFFFAOYSA-N
XLogP4.70
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.70
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-(thiophen-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine (CID 3232621) is 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine is c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The InChIKey is QFBOPHGXTBOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine has a molecular weight of 361.43 g/mol, XLogP of 4.70, 4 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-(thiophen-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 3232621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).