N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5OS3 — CID 19721475

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)n2C)csc1C
InChIInChI=1S/C22H25N5OS3/c1-5-14-13(3)29-10-17(14)20-25-26-22(27(20)4)30-11-19(28)24-21-16(9-23)15-7-6-12(2)8-18(15)31-21/h10,12H,5-8,11H2,1-4H3,(H,24,28)
InChIKeyRYPCBOBDPRXQMG-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.20
Rot. Bonds6

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19721475) has the molecular formula C22H25N5OS3 and a molecular weight of 471.68 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19721475
Molecular FormulaC22H25N5OS3
Molecular Weight471.68 g/mol
Exact Mass471.12
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)n2C)csc1C
InChIInChI=1S/C22H25N5OS3/c1-5-14-13(3)29-10-17(14)20-25-26-22(27(20)4)30-11-19(28)24-21-16(9-23)15-7-6-12(2)8-18(15)31-21/h10,12H,5-8,11H2,1-4H3,(H,24,28)
InChIKeyRYPCBOBDPRXQMG-UHFFFAOYSA-N
XLogP5.20
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722684
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722616
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721169
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3923962
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729964
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642504
2-[[2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17300522
methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19721602
ethyl 2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19720723
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2511324
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642848
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722052

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19721475) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1c(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)n2C)csc1C.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RYPCBOBDPRXQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS3/c1-5-14-13(3)29-10-17(14)20-25-26-22(27(20)4)30-11-19(28)24-21-16(9-23)15-7-6-12(2)8-18(15)31-21/h10,12H,5-8,11H2,1-4H3,(H,24,28).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19721475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).