2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H24N6OS2 — CID 11249070

IUPAC2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES[H]/N=c1\c(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)nn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C26H24N6OS2/c1-16(29-25-21(24(28)33)19-14-8-9-15-20(19)35-25)22-23(27)31(17-10-4-2-5-11-17)26(34)32(30-22)18-12-6-3-7-13-18/h2-7,10-13,27H,8-9,14-15H2,1H3,(H2,28,33)/b27-23+,29-16+
InChIKeySIPQENQCLAQZOM-CINNKYMASA-N
MW500.65 g/mol
LogP5.05
Rot. Bonds5

About 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 11249070) has the molecular formula C26H24N6OS2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID11249070
Molecular FormulaC26H24N6OS2
Molecular Weight500.65 g/mol
Exact Mass500.15
IUPAC Name2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES[H]/N=c1\c(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)nn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIInChI=1S/C26H24N6OS2/c1-16(29-25-21(24(28)33)19-14-8-9-15-20(19)35-25)22-23(27)31(17-10-4-2-5-11-17)26(34)32(30-22)18-12-6-3-7-13-18/h2-7,10-13,27H,8-9,14-15H2,1H3,(H2,28,33)/b27-23+,29-16+
InChIKeySIPQENQCLAQZOM-CINNKYMASA-N
XLogP5.05
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 11249070) is 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is [H]/N=c1\c(/C(C)=N/c2sc3c(c2C(N)=O)CCCC3)nn(-c2ccccc2)c(=S)n1-c1ccccc1.
What is the InChIKey of 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SIPQENQCLAQZOM-CINNKYMASA-N. The full InChI is InChI=1S/C26H24N6OS2/c1-16(29-25-21(24(28)33)19-14-8-9-15-20(19)35-25)22-23(27)31(17-10-4-2-5-11-17)26(34)32(30-22)18-12-6-3-7-13-18/h2-7,10-13,27H,8-9,14-15H2,1H3,(H2,28,33)/b27-23+,29-16+.
What are the key properties of 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(5-imino-2,4-diphenyl-3-sulfanylidene-1,2,4-triazin-6-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11249070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).