N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide

C41H42N10O4S4 — CID 53305106

IUPACN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCSc3nnc(Cc4c(NC(C)=O)sc5c4CCCC5)n3NC(=O)c3ccccc3)n1NC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C41H42N10O4S4/c1-24(52)42-38-30(28-17-9-11-19-32(28)58-38)21-34-44-46-40(50(34)48-36(54)26-13-5-3-6-14-26)56-23-57-41-47-45-35(51(41)49-37(55)27-15-7-4-8-16-27)22-31-29-18-10-12-20-33(29)59-39(31)43-25(2)53/h3-8,13-16H,9-12,17-23H2,1-2H3,(H,42,52)(H,43,53)(H,48,54)(H,49,55)
InChIKeyJEIOMGPKUTXZIC-UHFFFAOYSA-N
MW867.12 g/mol
LogP7.46
Rot. Bonds14

About N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 53305106) has the molecular formula C41H42N10O4S4 and a molecular weight of 867.12 g/mol. Its IUPAC name is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
PubChem CID53305106
Molecular FormulaC41H42N10O4S4
Molecular Weight867.12 g/mol
Exact Mass866.23
IUPAC NameN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCSc3nnc(Cc4c(NC(C)=O)sc5c4CCCC5)n3NC(=O)c3ccccc3)n1NC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C41H42N10O4S4/c1-24(52)42-38-30(28-17-9-11-19-32(28)58-38)21-34-44-46-40(50(34)48-36(54)26-13-5-3-6-14-26)56-23-57-41-47-45-35(51(41)49-37(55)27-15-7-4-8-16-27)22-31-29-18-10-12-20-33(29)59-39(31)43-25(2)53/h3-8,13-16H,9-12,17-23H2,1-2H3,(H,42,52)(H,43,53)(H,48,54)(H,49,55)
InChIKeyJEIOMGPKUTXZIC-UHFFFAOYSA-N
XLogP7.46
TPSA177.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.12
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide with MolForge

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Related Compounds

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 53305550
N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 53305551
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
CID 53305399
N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 53304650
3-[[3-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-benzamido-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
CID 53305553
N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305716
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 53305555
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305554
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 832523
N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 4803297
2-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3181036

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide (CID 53305106) is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1sc2c(c1Cc1nnc(SCSc3nnc(Cc4c(NC(C)=O)sc5c4CCCC5)n3NC(=O)c3ccccc3)n1NC(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?
The InChIKey is JEIOMGPKUTXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O4S4/c1-24(52)42-38-30(28-17-9-11-19-32(28)58-38)21-34-44-46-40(50(34)48-36(54)26-13-5-3-6-14-26)56-23-57-41-47-45-35(51(41)49-37(55)27-15-7-4-8-16-27)22-31-29-18-10-12-20-33(29)59-39(31)43-25(2)53/h3-8,13-16H,9-12,17-23H2,1-2H3,(H,42,52)(H,43,53)(H,48,54)(H,49,55).
What are the key properties of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 867.12 g/mol, XLogP of 7.46, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 53305106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).