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

C17H21N5O4S2 — CID 24649423

IUPACethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-2-26-16(25)11-6-8-27-15(11)19-13(24)9-28-17-21-20-14(10-3-4-10)22(17)7-5-12(18)23/h6,8,10H,2-5,7,9H2,1H3,(H2,18,23)(H,19,24)
InChIKeyRROODCQZKNQXQF-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.00
Rot. Bonds10

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

ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24649423) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID24649423
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Nameethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O
InChIInChI=1S/C17H21N5O4S2/c1-2-26-16(25)11-6-8-27-15(11)19-13(24)9-28-17-21-20-14(10-3-4-10)22(17)7-5-12(18)23/h6,8,10H,2-5,7,9H2,1H3,(H2,18,23)(H,19,24)
InChIKeyRROODCQZKNQXQF-UHFFFAOYSA-N
XLogP2.00
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727035
3-[3-cyclopropyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041207
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139
N-(3-cyanothiophen-2-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723936
ethyl 2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24571242
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040281
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 8723958
ethyl 2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 42041710
3-[3-cyclopropyl-5-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24621263
ethyl 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 46825799
ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24566170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24649423) is ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O.
What is the InChIKey of ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RROODCQZKNQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-2-26-16(25)11-6-8-27-15(11)19-13(24)9-28-17-21-20-14(10-3-4-10)22(17)7-5-12(18)23/h6,8,10H,2-5,7,9H2,1H3,(H2,18,23)(H,19,24).
What are the key properties of ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24649423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).