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

C17H20N6OS2 — CID 31193190

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3N)c2C#N)C1
InChIInChI=1S/C17H20N6OS2/c1-9-2-5-11-12(7-18)16(26-13(11)6-9)20-14(24)8-25-17-22-21-15(23(17)19)10-3-4-10/h9-10H,2-6,8,19H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyFRASFZUGNZFTNJ-VIFPVBQESA-N
MW388.52 g/mol
LogP2.66
Rot. Bonds5

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

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 31193190) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID31193190
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3N)c2C#N)C1
InChIInChI=1S/C17H20N6OS2/c1-9-2-5-11-12(7-18)16(26-13(11)6-9)20-14(24)8-25-17-22-21-15(23(17)19)10-3-4-10/h9-10H,2-6,8,19H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyFRASFZUGNZFTNJ-VIFPVBQESA-N
XLogP2.66
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4575698
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-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2462417
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675562
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
(6S)-2-[[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40919483
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725802
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-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727252
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718125

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 31193190) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3N)c2C#N)C1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is FRASFZUGNZFTNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-9-2-5-11-12(7-18)16(26-13(11)6-9)20-14(24)8-25-17-22-21-15(23(17)19)10-3-4-10/h9-10H,2-6,8,19H2,1H3,(H,20,24)/t9-/m0/s1.
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 388.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 31193190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).