ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C22H24N4O3S3 — CID 27623540

IUPACethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C22H24N4O3S3/c1-2-29-21(28)19-16(13-5-6-13)11-31-20(19)23-18(27)12-32-22-25-24-17(26(22)14-7-8-14)10-15-4-3-9-30-15/h3-4,9,11,13-14H,2,5-8,10,12H2,1H3,(H,23,27)
InChIKeyODCFOQDQKCPIDJ-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.11
Rot. Bonds10

About ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 27623540) has the molecular formula C22H24N4O3S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID27623540
Molecular FormulaC22H24N4O3S3
Molecular Weight488.66 g/mol
Exact Mass488.10
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C22H24N4O3S3/c1-2-29-21(28)19-16(13-5-6-13)11-31-20(19)23-18(27)12-32-22-25-24-17(26(22)14-7-8-14)10-15-4-3-9-30-15/h3-4,9,11,13-14H,2,5-8,10,12H2,1H3,(H,23,27)
InChIKeyODCFOQDQKCPIDJ-UHFFFAOYSA-N
XLogP5.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
ethyl 4-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 8987983
methyl (2S,3S)-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8645016
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
ethyl 4-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 42984113
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670020
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 27623540) is ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ODCFOQDQKCPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3/c1-2-29-21(28)19-16(13-5-6-13)11-31-20(19)23-18(27)12-32-22-25-24-17(26(22)14-7-8-14)10-15-4-3-9-30-15/h3-4,9,11,13-14H,2,5-8,10,12H2,1H3,(H,23,27).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 488.66 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27623540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).