2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C22H19N5O2S — CID 136905053

IUPAC2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19N5O2S/c1-3-27-20(18-12-14-8-4-7-11-17(14)29-18)25-26-22(27)30-13(2)19-23-16-10-6-5-9-15(16)21(28)24-19/h4-13H,3H2,1-2H3,(H,23,24,28)/t13-/m0/s1
InChIKeyAOWLKEPUDMMLRW-ZDUSSCGKSA-N
MW417.49 g/mol
LogP4.80
Rot. Bonds5

About 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136905053) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID136905053
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19N5O2S/c1-3-27-20(18-12-14-8-4-7-11-17(14)29-18)25-26-22(27)30-13(2)19-23-16-10-6-5-9-15(16)21(28)24-19/h4-13H,3H2,1-2H3,(H,23,24,28)/t13-/m0/s1
InChIKeyAOWLKEPUDMMLRW-ZDUSSCGKSA-N
XLogP4.80
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-1-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847834
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847829
2-[1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137285896
2-[1-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135629112
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
2-[1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137012371
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135745911
2-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[(1S)-1-[[5-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847826

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136905053) is 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is AOWLKEPUDMMLRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-3-27-20(18-12-14-8-4-7-11-17(14)29-18)25-26-22(27)30-13(2)19-23-16-10-6-5-9-15(16)21(28)24-19/h4-13H,3H2,1-2H3,(H,23,24,28)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 417.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136905053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).