3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one

C20H15N5O2S2 — CID 17392836

IUPAC3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2n[nH]c(-c3cccs3)n2)n1Cc1ccco1
InChIInChI=1S/C20H15N5O2S2/c26-19-14-6-1-2-7-15(14)21-17(25(19)11-13-5-3-9-27-13)12-29-20-22-18(23-24-20)16-8-4-10-28-16/h1-10H,11-12H2,(H,22,23,24)
InChIKeyKXOCUMGPEAWWDY-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.18
Rot. Bonds6

About 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one

3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 17392836) has the molecular formula C20H15N5O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID17392836
Molecular FormulaC20H15N5O2S2
Molecular Weight421.51 g/mol
Exact Mass421.07
IUPAC Name3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2n[nH]c(-c3cccs3)n2)n1Cc1ccco1
InChIInChI=1S/C20H15N5O2S2/c26-19-14-6-1-2-7-15(14)21-17(25(19)11-13-5-3-9-27-13)12-29-20-22-18(23-24-20)16-8-4-10-28-16/h1-10H,11-12H2,(H,22,23,24)
InChIKeyKXOCUMGPEAWWDY-UHFFFAOYSA-N
XLogP4.18
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (CID 17392836) is 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is O=c1c2ccccc2nc(CSc2n[nH]c(-c3cccs3)n2)n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is KXOCUMGPEAWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S2/c26-19-14-6-1-2-7-15(14)21-17(25(19)11-13-5-3-9-27-13)12-29-20-22-18(23-24-20)16-8-4-10-28-16/h1-10H,11-12H2,(H,22,23,24).
What are the key properties of 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 421.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 17392836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).