ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate

C24H22FN5O4S2 — CID 16542790

IUPACethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C24H22FN5O4S2/c1-2-33-23(32)22-17(12-19(36-22)15-8-4-3-5-9-15)27-21(31)14-35-24-29-28-20(30(24)26)13-34-18-11-7-6-10-16(18)25/h3-12H,2,13-14,26H2,1H3,(H,27,31)
InChIKeyDPQGGMAYADGPNX-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.35
Rot. Bonds10

About ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 16542790) has the molecular formula C24H22FN5O4S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID16542790
Molecular FormulaC24H22FN5O4S2
Molecular Weight527.60 g/mol
Exact Mass527.11
IUPAC Nameethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C24H22FN5O4S2/c1-2-33-23(32)22-17(12-19(36-22)15-8-4-3-5-9-15)27-21(31)14-35-24-29-28-20(30(24)26)13-34-18-11-7-6-10-16(18)25/h3-12H,2,13-14,26H2,1H3,(H,27,31)
InChIKeyDPQGGMAYADGPNX-UHFFFAOYSA-N
XLogP4.35
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16542868
ethyl 3-[[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16511424
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16542768
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16542750
ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2120556
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16542783
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16542792
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16959087
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 4855694
ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126390766
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 16542790) is ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(COc2ccccc2F)n1N.
What is the InChIKey of ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is DPQGGMAYADGPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S2/c1-2-33-23(32)22-17(12-19(36-22)15-8-4-3-5-9-15)27-21(31)14-35-24-29-28-20(30(24)26)13-34-18-11-7-6-10-16(18)25/h3-12H,2,13-14,26H2,1H3,(H,27,31).
What are the key properties of ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 16542790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).