2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C21H18N4O3S2 — CID 57397275

IUPAC2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O
InChIInChI=1S/C21H18N4O3S2/c1-12(20(27)28)29-21-24-23-18(25(21)2)13-7-9-15(10-8-13)22-19(26)17-11-14-5-3-4-6-16(14)30-17/h3-12H,1-2H3,(H,22,26)(H,27,28)
InChIKeyPEPOAWDFVNSKMB-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.51
Rot. Bonds6

About 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 57397275) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID57397275
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O
InChIInChI=1S/C21H18N4O3S2/c1-12(20(27)28)29-21-24-23-18(25(21)2)13-7-9-15(10-8-13)22-19(26)17-11-14-5-3-4-6-16(14)30-17/h3-12H,1-2H3,(H,22,26)(H,27,28)
InChIKeyPEPOAWDFVNSKMB-UHFFFAOYSA-N
XLogP4.51
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
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CID 2977207
2-[[5-(4-Benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
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CID 23878093
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic Acid
CID 4585845
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CID 1852895
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CID 1212914
4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 7272910
4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzamide
CID 16285402
4-[[2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 1990074
4-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 57397275) is 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O.
What is the InChIKey of 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is PEPOAWDFVNSKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-12(20(27)28)29-21-24-23-18(25(21)2)13-7-9-15(10-8-13)22-19(26)17-11-14-5-3-4-6-16(14)30-17/h3-12H,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 438.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(1-benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 57397275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).