2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C22H23ClN6OS2 — CID 46306108

IUPAC2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCC(C(=O)Nc1sc2c(c1C#N)CCCC2)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H23ClN6OS2/c1-2-17(19(30)26-20-15(11-24)14-8-4-6-10-18(14)32-20)29-21(25)27-28-22(29)31-12-13-7-3-5-9-16(13)23/h3,5,7,9,17H,2,4,6,8,10,12H2,1H3,(H2,25,27)(H,26,30)
InChIKeyFMPMFCRXJHHASR-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.21
Rot. Bonds7

About 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 46306108) has the molecular formula C22H23ClN6OS2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID46306108
Molecular FormulaC22H23ClN6OS2
Molecular Weight487.05 g/mol
Exact Mass486.11
IUPAC Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCC(C(=O)Nc1sc2c(c1C#N)CCCC2)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C22H23ClN6OS2/c1-2-17(19(30)26-20-15(11-24)14-8-4-6-10-18(14)32-20)29-21(25)27-28-22(29)31-12-13-7-3-5-9-16(13)23/h3,5,7,9,17H,2,4,6,8,10,12H2,1H3,(H2,25,27)(H,26,30)
InChIKeyFMPMFCRXJHHASR-UHFFFAOYSA-N
XLogP5.21
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide with MolForge

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Related Compounds

2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46306094
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
methyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305462
N-(2-chlorophenyl)-2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4546715
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
2-(2-chlorophenyl)sulfanyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2565403
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 16512171
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 41189030
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 19631903

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 46306108) is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CCC(C(=O)Nc1sc2c(c1C#N)CCCC2)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is FMPMFCRXJHHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS2/c1-2-17(19(30)26-20-15(11-24)14-8-4-6-10-18(14)32-20)29-21(25)27-28-22(29)31-12-13-7-3-5-9-16(13)23/h3,5,7,9,17H,2,4,6,8,10,12H2,1H3,(H2,25,27)(H,26,30).
What are the key properties of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 487.05 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 46306108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).