2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H29N5O4S3 — CID 23407574

IUPAC2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C24H29N5O4S3/c1-4-29-19(13-36(32,33)16-11-9-14(2)10-12-16)27-28-24(29)34-15(3)22(31)26-23-20(21(25)30)17-7-5-6-8-18(17)35-23/h9-12,15H,4-8,13H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyXMIUFZAZOJAANI-UHFFFAOYSA-N
MW547.73 g/mol
LogP3.74
Rot. Bonds9

About 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23407574) has the molecular formula C24H29N5O4S3 and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23407574
Molecular FormulaC24H29N5O4S3
Molecular Weight547.73 g/mol
Exact Mass547.14
IUPAC Name2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C24H29N5O4S3/c1-4-29-19(13-36(32,33)16-11-9-14(2)10-12-16)27-28-24(29)34-15(3)22(31)26-23-20(21(25)30)17-7-5-6-8-18(17)35-23/h9-12,15H,4-8,13H2,1-3H3,(H2,25,30)(H,26,31)
InChIKeyXMIUFZAZOJAANI-UHFFFAOYSA-N
XLogP3.74
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21013829
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-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
ethyl 2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975225
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407783
2-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3181036
2-[[(2R)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41235778
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
2-[2-[(4-benzyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 170370790

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23407574) is 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SC(C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XMIUFZAZOJAANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S3/c1-4-29-19(13-36(32,33)16-11-9-14(2)10-12-16)27-28-24(29)34-15(3)22(31)26-23-20(21(25)30)17-7-5-6-8-18(17)35-23/h9-12,15H,4-8,13H2,1-3H3,(H2,25,30)(H,26,31).
What are the key properties of 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 547.73 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23407574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).