ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

C29H27N5O3S2 — CID 19727456

IUPACethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC
InChIInChI=1S/C29H27N5O3S2/c1-4-34-26(21-16-24(19-11-7-6-8-12-19)30-23-14-10-9-13-20(21)23)32-33-29(34)38-17-25(35)31-27-22(15-18(3)39-27)28(36)37-5-2/h6-16H,4-5,17H2,1-3H3,(H,31,35)
InChIKeyITVHVGXHFCGGCZ-UHFFFAOYSA-N
MW557.70 g/mol
LogP6.46
Rot. Bonds9

About ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19727456) has the molecular formula C29H27N5O3S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19727456
Molecular FormulaC29H27N5O3S2
Molecular Weight557.70 g/mol
Exact Mass557.16
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC
InChIInChI=1S/C29H27N5O3S2/c1-4-34-26(21-16-24(19-11-7-6-8-12-19)30-23-14-10-9-13-20(21)23)32-33-29(34)38-17-25(35)31-27-22(15-18(3)39-27)28(36)37-5-2/h6-16H,4-5,17H2,1-3H3,(H,31,35)
InChIKeyITVHVGXHFCGGCZ-UHFFFAOYSA-N
XLogP6.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19727436
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19729392
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
methyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17301646
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19730030
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727471
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19727494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19727456) is ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is ITVHVGXHFCGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S2/c1-4-34-26(21-16-24(19-11-7-6-8-12-19)30-23-14-10-9-13-20(21)23)32-33-29(34)38-17-25(35)31-27-22(15-18(3)39-27)28(36)37-5-2/h6-16H,4-5,17H2,1-3H3,(H,31,35).
What are the key properties of ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19727456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).