ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

C21H21ClN4O4S2 — CID 40843050

IUPACethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1n[nH]c([C@@H]2CCCO2)n1
InChIInChI=1S/C21H21ClN4O4S2/c1-2-29-20(28)18-14(10-16(32-18)12-5-7-13(22)8-6-12)23-17(27)11-31-21-24-19(25-26-21)15-4-3-9-30-15/h5-8,10,15H,2-4,9,11H2,1H3,(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyJQCBYEXFFCUIGD-HNNXBMFYSA-N
MW493.01 g/mol
LogP4.95
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 40843050) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID40843050
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Nameethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1n[nH]c([C@@H]2CCCO2)n1
InChIInChI=1S/C21H21ClN4O4S2/c1-2-29-20(28)18-14(10-16(32-18)12-5-7-13(22)8-6-12)23-17(27)11-31-21-24-19(25-26-21)15-4-3-9-30-15/h5-8,10,15H,2-4,9,11H2,1H3,(H,23,27)(H,24,25,26)/t15-/m0/s1
InChIKeyJQCBYEXFFCUIGD-HNNXBMFYSA-N
XLogP4.95
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 40843050) is ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1n[nH]c([C@@H]2CCCO2)n1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is JQCBYEXFFCUIGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-2-29-20(28)18-14(10-16(32-18)12-5-7-13(22)8-6-12)23-17(27)11-31-21-24-19(25-26-21)15-4-3-9-30-15/h5-8,10,15H,2-4,9,11H2,1H3,(H,23,27)(H,24,25,26)/t15-/m0/s1.
What are the key properties of ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 493.01 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 40843050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).