2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H21N5O3S2 — CID 45336970

IUPAC2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCn1c(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1cccs1
InChIInChI=1S/C21H21N5O3S2/c1-2-26-19(17-8-5-9-30-17)24-25-21(26)31-12-18(27)23-16(20(28)29)10-13-11-22-15-7-4-3-6-14(13)15/h3-9,11,16,22H,2,10,12H2,1H3,(H,23,27)(H,28,29)
InChIKeyKZCHZYXEDFOYIO-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.41
Rot. Bonds9

About 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45336970) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45336970
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCn1c(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1cccs1
InChIInChI=1S/C21H21N5O3S2/c1-2-26-19(17-8-5-9-30-17)24-25-21(26)31-12-18(27)23-16(20(28)29)10-13-11-22-15-7-4-3-6-14(13)15/h3-9,11,16,22H,2,10,12H2,1H3,(H,23,27)(H,28,29)
InChIKeyKZCHZYXEDFOYIO-UHFFFAOYSA-N
XLogP3.41
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45390554
(2S)-2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521473
2-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392426
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336752
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18097647
2-[[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 3876739
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 35954140
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40942301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45336970) is 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCn1c(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)nnc1-c1cccs1.
What is the InChIKey of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KZCHZYXEDFOYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-2-26-19(17-8-5-9-30-17)24-25-21(26)31-12-18(27)23-16(20(28)29)10-13-11-22-15-7-4-3-6-14(13)15/h3-9,11,16,22H,2,10,12H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 455.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45336970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).