methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate

C22H20N6O3S — CID 135925907

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)CSc1nnc(-c2ccncc2)n1C1CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N6O3S/c1-31-21(30)18(19-24-15-4-2-3-5-16(15)25-19)17(29)12-32-22-27-26-20(28(22)14-6-7-14)13-8-10-23-11-9-13/h2-5,8-11,14,29H,6-7,12H2,1H3,(H,24,25)/b18-17+
InChIKeyANWYOWXYEKHJAB-ISLYRVAYSA-N
MW448.51 g/mol
LogP3.79
Rot. Bonds7

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate (PubChem CID 135925907) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
PubChem CID135925907
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)CSc1nnc(-c2ccncc2)n1C1CC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N6O3S/c1-31-21(30)18(19-24-15-4-2-3-5-16(15)25-19)17(29)12-32-22-27-26-20(28(22)14-6-7-14)13-8-10-23-11-9-13/h2-5,8-11,14,29H,6-7,12H2,1H3,(H,24,25)/b18-17+
InChIKeyANWYOWXYEKHJAB-ISLYRVAYSA-N
XLogP3.79
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135993427
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135585123
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135584491
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8722826
methyl (E)-2-(1H-benzimidazol-2-yl)-4-(3-chloro-4-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 135883458
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8722568
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41183272
methyl 4-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8722497
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8631279

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate (CID 135925907) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate is COC(=O)/C(=C(/O)CSc1nnc(-c2ccncc2)n1C1CC1)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate?
The InChIKey is ANWYOWXYEKHJAB-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-31-21(30)18(19-24-15-4-2-3-5-16(15)25-19)17(29)12-32-22-27-26-20(28(22)14-6-7-14)13-8-10-23-11-9-13/h2-5,8-11,14,29H,6-7,12H2,1H3,(H,24,25)/b18-17+.
What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate?
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate has a molecular weight of 448.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135925907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).