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

C21H21N5O2S2 — CID 1151358

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C
InChIInChI=1S/C21H21N5O2S2/c1-26-19(14-8-3-5-9-16(14)28-2)24-25-21(26)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,4,6-7,10,12H2,1-2H3,(H,23,27)
InChIKeyHTHKTJIANWVHFF-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.03
Rot. Bonds6

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1151358) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1151358
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C
InChIInChI=1S/C21H21N5O2S2/c1-26-19(14-8-3-5-9-16(14)28-2)24-25-21(26)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,4,6-7,10,12H2,1-2H3,(H,23,27)
InChIKeyHTHKTJIANWVHFF-UHFFFAOYSA-N
XLogP4.03
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1151358) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HTHKTJIANWVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-26-19(14-8-3-5-9-16(14)28-2)24-25-21(26)29-12-18(27)23-20-15(11-22)13-7-4-6-10-17(13)30-20/h3,5,8-9H,4,6-7,10,12H2,1-2H3,(H,23,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).