5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid

C18H13N3O3S — CID 46916174

IUPAC5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIInChI=1S/C18H13N3O3S/c22-18(23)16-6-5-15(24-16)11-3-4-14-13(8-11)17(21-10-20-14)19-9-12-2-1-7-25-12/h1-8,10H,9H2,(H,22,23)(H,19,20,21)
InChIKeyWVLWUNGHQAYWMA-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.26
Rot. Bonds5

About 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid

5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid (PubChem CID 46916174) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid
PubChem CID46916174
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIInChI=1S/C18H13N3O3S/c22-18(23)16-6-5-15(24-16)11-3-4-14-13(8-11)17(21-10-20-14)19-9-12-2-1-7-25-12/h1-8,10H,9H2,(H,22,23)(H,19,20,21)
InChIKeyWVLWUNGHQAYWMA-UHFFFAOYSA-N
XLogP4.26
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid (CID 46916174) is 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1.
What is the InChIKey of 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid?
The InChIKey is WVLWUNGHQAYWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-18(23)16-6-5-15(24-16)11-3-4-14-13(8-11)17(21-10-20-14)19-9-12-2-1-7-25-12/h1-8,10H,9H2,(H,22,23)(H,19,20,21).
What are the key properties of 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid?
5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid has a molecular weight of 351.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]furan-2-carboxylic acid is sourced from PubChem (CID 46916174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).