2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C23H25N5OS2 — CID 137005862

IUPAC2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCC1CCc2sc(-c3nnc(SC(C)c4nc5ccccc5c(=O)[nH]4)n3C)cc2C1
InChIInChI=1S/C23H25N5OS2/c1-4-14-9-10-18-15(11-14)12-19(31-18)21-26-27-23(28(21)3)30-13(2)20-24-17-8-6-5-7-16(17)22(29)25-20/h5-8,12-14H,4,9-11H2,1-3H3,(H,24,25,29)
InChIKeyVVXVTLGMRVZOLH-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.15
Rot. Bonds5

About 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 137005862) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID137005862
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCC1CCc2sc(-c3nnc(SC(C)c4nc5ccccc5c(=O)[nH]4)n3C)cc2C1
InChIInChI=1S/C23H25N5OS2/c1-4-14-9-10-18-15(11-14)12-19(31-18)21-26-27-23(28(21)3)30-13(2)20-24-17-8-6-5-7-16(17)22(29)25-20/h5-8,12-14H,4,9-11H2,1-3H3,(H,24,25,29)
InChIKeyVVXVTLGMRVZOLH-UHFFFAOYSA-N
XLogP5.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 135782839
(2S)-N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7793239
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-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
(2R)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7793236
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020
5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 40846626
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-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136800723
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7793222
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 137005862) is 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is CCC1CCc2sc(-c3nnc(SC(C)c4nc5ccccc5c(=O)[nH]4)n3C)cc2C1.
What is the InChIKey of 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is VVXVTLGMRVZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-4-14-9-10-18-15(11-14)12-19(31-18)21-26-27-23(28(21)3)30-13(2)20-24-17-8-6-5-7-16(17)22(29)25-20/h5-8,12-14H,4,9-11H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 451.62 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137005862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).