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

C21H22BrN5O4S2 — CID 19729388

IUPACethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)sc(C(N)=O)c1C
InChIInChI=1S/C21H22BrN5O4S2/c1-4-27-18(12-6-8-13(22)9-7-12)25-26-21(27)32-10-14(28)24-19-15(20(30)31-5-2)11(3)16(33-19)17(23)29/h6-9H,4-5,10H2,1-3H3,(H2,23,29)(H,24,28)
InChIKeyLHOMSSSWUDZOBB-UHFFFAOYSA-N
MW552.48 g/mol
LogP4.10
Rot. Bonds9

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

ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19729388) has the molecular formula C21H22BrN5O4S2 and a molecular weight of 552.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19729388
Molecular FormulaC21H22BrN5O4S2
Molecular Weight552.48 g/mol
Exact Mass551.03
IUPAC Nameethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)sc(C(N)=O)c1C
InChIInChI=1S/C21H22BrN5O4S2/c1-4-27-18(12-6-8-13(22)9-7-12)25-26-21(27)32-10-14(28)24-19-15(20(30)31-5-2)11(3)16(33-19)17(23)29/h6-9H,4-5,10H2,1-3H3,(H2,23,29)(H,24,28)
InChIKeyLHOMSSSWUDZOBB-UHFFFAOYSA-N
XLogP4.10
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17302108
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
ethyl 5-carbamoyl-2-[[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19728757
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19729392
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729397
ethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636593
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 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19718012
ethyl 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 21166770
propan-2-yl 5-carbamoyl-2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19642213
diethyl 3-methyl-5-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19728006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19729388) is ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is LHOMSSSWUDZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O4S2/c1-4-27-18(12-6-8-13(22)9-7-12)25-26-21(27)32-10-14(28)24-19-15(20(30)31-5-2)11(3)16(33-19)17(23)29/h6-9H,4-5,10H2,1-3H3,(H2,23,29)(H,24,28).
What are the key properties of ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 552.48 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19729388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).