2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile

C22H20N6O2S2 — CID 2467009

IUPAC2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
SMILESN#CCn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C22H20N6O2S2/c23-9-10-27-19(24-17-7-2-1-6-16(17)21(27)29)14-32-22-26-25-20(18-8-4-12-31-18)28(22)13-15-5-3-11-30-15/h1-2,4,6-8,12,15H,3,5,10-11,13-14H2/t15-/m1/s1
InChIKeyKRUIEOCWJGKCDA-OAHLLOKOSA-N
MW464.58 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile

2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile (PubChem CID 2467009) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
PubChem CID2467009
Molecular FormulaC22H20N6O2S2
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC Name2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
SMILESN#CCn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C22H20N6O2S2/c23-9-10-27-19(24-17-7-2-1-6-16(17)21(27)29)14-32-22-26-25-20(18-8-4-12-31-18)28(22)13-15-5-3-11-30-15/h1-2,4,6-8,12,15H,3,5,10-11,13-14H2/t15-/m1/s1
InChIKeyKRUIEOCWJGKCDA-OAHLLOKOSA-N
XLogP3.71
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?
The IUPAC name of 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile (CID 2467009) is 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile is N#CCn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O.
What is the InChIKey of 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?
The InChIKey is KRUIEOCWJGKCDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c23-9-10-27-19(24-17-7-2-1-6-16(17)21(27)29)14-32-22-26-25-20(18-8-4-12-31-18)28(22)13-15-5-3-11-30-15/h1-2,4,6-8,12,15H,3,5,10-11,13-14H2/t15-/m1/s1.
What are the key properties of 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile?
2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile has a molecular weight of 464.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile is sourced from PubChem (CID 2467009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).