N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H35N5OS3 — CID 17300621

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C28H35N5OS3/c1-5-12-33-25(21-15-35-22-9-7-6-8-18(21)22)31-32-27(33)36-16-24(34)30-26-20(14-29)19-11-10-17(28(2,3)4)13-23(19)37-26/h15,17H,5-13,16H2,1-4H3,(H,30,34)
InChIKeyMKOACIFDYMPGEG-UHFFFAOYSA-N
MW553.82 g/mol
LogP7.11
Rot. Bonds7

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17300621) has the molecular formula C28H35N5OS3 and a molecular weight of 553.82 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17300621
Molecular FormulaC28H35N5OS3
Molecular Weight553.82 g/mol
Exact Mass553.20
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C28H35N5OS3/c1-5-12-33-25(21-15-35-22-9-7-6-8-18(21)22)31-32-27(33)36-16-24(34)30-26-20(14-29)19-11-10-17(28(2,3)4)13-23(19)37-26/h15,17H,5-13,16H2,1-4H3,(H,30,34)
InChIKeyMKOACIFDYMPGEG-UHFFFAOYSA-N
XLogP7.11
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722500
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723109
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722581
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058744
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
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
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302030
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-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642995
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303299
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729868
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725671

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17300621) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)nnc1-c1csc2c1CCCC2.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MKOACIFDYMPGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS3/c1-5-12-33-25(21-15-35-22-9-7-6-8-18(21)22)31-32-27(33)36-16-24(34)30-26-20(14-29)19-11-10-17(28(2,3)4)13-23(19)37-26/h15,17H,5-13,16H2,1-4H3,(H,30,34).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 553.82 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17300621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).