2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23ClN6O2S2 — CID 46306094

IUPAC2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H23ClN6O2S2/c1-11(18(30)25-19-16(17(23)29)13-7-3-5-9-15(13)32-19)28-20(24)26-27-21(28)31-10-12-6-2-4-8-14(12)22/h2,4,6,8,11H,3,5,7,9-10H2,1H3,(H2,23,29)(H2,24,26)(H,25,30)
InChIKeyWWOWIUJZNBDFRD-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 46306094) has the molecular formula C21H23ClN6O2S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID46306094
Molecular FormulaC21H23ClN6O2S2
Molecular Weight491.04 g/mol
Exact Mass490.10
IUPAC Name2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H23ClN6O2S2/c1-11(18(30)25-19-16(17(23)29)13-7-3-5-9-15(13)32-19)28-20(24)26-27-21(28)31-10-12-6-2-4-8-14(12)22/h2,4,6,8,11H,3,5,7,9-10H2,1H3,(H2,23,29)(H2,24,26)(H,25,30)
InChIKeyWWOWIUJZNBDFRD-UHFFFAOYSA-N
XLogP4.04
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

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
ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306587
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21013077
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
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
2-[2-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 170370790
3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WWOWIUJZNBDFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S2/c1-11(18(30)25-19-16(17(23)29)13-7-3-5-9-15(13)32-19)28-20(24)26-27-21(28)31-10-12-6-2-4-8-14(12)22/h2,4,6,8,11H,3,5,7,9-10H2,1H3,(H2,23,29)(H2,24,26)(H,25,30).
What are the key properties of 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 46306094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).