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

C20H15N3O2S — CID 3233986

IUPAC2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C20H15N3O2S/c1-2-6-16-15(5-1)20(21-11-14-4-3-9-26-14)23-19(22-16)13-7-8-17-18(10-13)25-12-24-17/h1-10H,11-12H2,(H,21,22,23)
InChIKeyNXGMHYBAVIPUDE-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.70
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine (PubChem CID 3233986) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
PubChem CID3233986
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
SMILESc1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C20H15N3O2S/c1-2-6-16-15(5-1)20(21-11-14-4-3-9-26-14)23-19(22-16)13-7-8-17-18(10-13)25-12-24-17/h1-10H,11-12H2,(H,21,22,23)
InChIKeyNXGMHYBAVIPUDE-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 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine (CID 3233986) is 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine is c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
The InChIKey is NXGMHYBAVIPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-2-6-16-15(5-1)20(21-11-14-4-3-9-26-14)23-19(22-16)13-7-8-17-18(10-13)25-12-24-17/h1-10H,11-12H2,(H,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine?
2-(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 2-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 3233986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).