N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide

C20H18N4O2S2 — CID 3233388

IUPACN-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4O2S2/c1-28(25,26)24-15-7-4-6-14(12-15)19-22-18-10-3-2-9-17(18)20(23-19)21-13-16-8-5-11-27-16/h2-12,24H,13H2,1H3,(H,21,22,23)
InChIKeyJEUXYGGARQOBNE-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.34
Rot. Bonds6

About N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide

N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 3233388) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID3233388
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC NameN-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4O2S2/c1-28(25,26)24-15-7-4-6-14(12-15)19-22-18-10-3-2-9-17(18)20(23-19)21-13-16-8-5-11-27-16/h2-12,24H,13H2,1H3,(H,21,22,23)
InChIKeyJEUXYGGARQOBNE-UHFFFAOYSA-N
XLogP4.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide (CID 3233388) is N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1.
What is the InChIKey of N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is JEUXYGGARQOBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-28(25,26)24-15-7-4-6-14(12-15)19-22-18-10-3-2-9-17(18)20(23-19)21-13-16-8-5-11-27-16/h2-12,24H,13H2,1H3,(H,21,22,23).
What are the key properties of N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).