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

C30H29N5O3S2 — CID 19727436

IUPACethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2CC)sc(C)c1C
InChIInChI=1S/C30H29N5O3S2/c1-5-35-27(22-16-24(20-12-8-7-9-13-20)31-23-15-11-10-14-21(22)23)33-34-30(35)39-17-25(36)32-28-26(29(37)38-6-2)18(3)19(4)40-28/h7-16H,5-6,17H2,1-4H3,(H,32,36)
InChIKeyQVTDQLPREWACJN-UHFFFAOYSA-N
MW571.73 g/mol
LogP6.77
Rot. Bonds9

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

ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19727436) has the molecular formula C30H29N5O3S2 and a molecular weight of 571.73 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]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19727436
Molecular FormulaC30H29N5O3S2
Molecular Weight571.73 g/mol
Exact Mass571.17
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2CC)sc(C)c1C
InChIInChI=1S/C30H29N5O3S2/c1-5-35-27(22-16-24(20-12-8-7-9-13-20)31-23-15-11-10-14-21(22)23)33-34-30(35)39-17-25(36)32-28-26(29(37)38-6-2)18(3)19(4)40-28/h7-16H,5-6,17H2,1-4H3,(H,32,36)
InChIKeyQVTDQLPREWACJN-UHFFFAOYSA-N
XLogP6.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 56.77
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]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

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
ethyl 2-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 137058773
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
ethyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19642881
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19723746
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526
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]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-3-carboxylate (CID 19727436) is ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2CC)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QVTDQLPREWACJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S2/c1-5-35-27(22-16-24(20-12-8-7-9-13-20)31-23-15-11-10-14-21(22)23)33-34-30(35)39-17-25(36)32-28-26(29(37)38-6-2)18(3)19(4)40-28/h7-16H,5-6,17H2,1-4H3,(H,32,36).
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]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 571.73 g/mol, XLogP of 6.77, 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19727436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).