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

C21H20N6O3S — CID 135993427

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
SMILESCCn1c(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIInChI=1S/C21H20N6O3S/c1-3-27-19(13-8-10-22-11-9-13)25-26-21(27)31-12-16(28)17(20(29)30-2)18-23-14-6-4-5-7-15(14)24-18/h4-11,28H,3,12H2,1-2H3,(H,23,24)/b17-16+
InChIKeyLZWQDMSLDGNVAL-WUKNDPDISA-N
MW436.50 g/mol
LogP3.47
Rot. Bonds7

About 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

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 (PubChem CID 135993427) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
PubChem CID135993427
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
SMILESCCn1c(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)nnc1-c1ccncc1
InChIInChI=1S/C21H20N6O3S/c1-3-27-19(13-8-10-22-11-9-13)25-26-21(27)31-12-16(28)17(20(29)30-2)18-23-14-6-4-5-7-15(14)24-18/h4-11,28H,3,12H2,1-2H3,(H,23,24)/b17-16+
InChIKeyLZWQDMSLDGNVAL-WUKNDPDISA-N
XLogP3.47
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)nnc1-c1ccncc1.
What is the InChIKey of 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?
The InChIKey is LZWQDMSLDGNVAL-WUKNDPDISA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-3-27-19(13-8-10-22-11-9-13)25-26-21(27)31-12-16(28)17(20(29)30-2)18-23-14-6-4-5-7-15(14)24-18/h4-11,28H,3,12H2,1-2H3,(H,23,24)/b17-16+.
What are the key properties of 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?
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 has a molecular weight of 436.50 g/mol, XLogP of 3.47, 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-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135993427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).