methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate

C22H27N5O3S2 — CID 36611397

IUPACmethyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccsc3C(=O)OC)n2CC)cc1
InChIInChI=1S/C22H27N5O3S2/c1-5-26(6-2)16-10-8-15(9-11-16)20-24-25-22(27(20)7-3)32-14-18(28)23-17-12-13-31-19(17)21(29)30-4/h8-13H,5-7,14H2,1-4H3,(H,23,28)
InChIKeyMTYIRUMUIJQPLR-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.39
Rot. Bonds10

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

methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 36611397) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID36611397
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Namemethyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccsc3C(=O)OC)n2CC)cc1
InChIInChI=1S/C22H27N5O3S2/c1-5-26(6-2)16-10-8-15(9-11-16)20-24-25-22(27(20)7-3)32-14-18(28)23-17-12-13-31-19(17)21(29)30-4/h8-13H,5-7,14H2,1-4H3,(H,23,28)
InChIKeyMTYIRUMUIJQPLR-UHFFFAOYSA-N
XLogP4.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-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

methyl 2-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19641872
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641943
methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55468789
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5443957
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19641848
dimethyl 2-[[2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19642028
methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17302126
methyl 2-[[2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 17380794
2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19642046
2-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17268018
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729660

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 36611397) is methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccsc3C(=O)OC)n2CC)cc1.
What is the InChIKey of methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is MTYIRUMUIJQPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-5-26(6-2)16-10-8-15(9-11-16)20-24-25-22(27(20)7-3)32-14-18(28)23-17-12-13-31-19(17)21(29)30-4/h8-13H,5-7,14H2,1-4H3,(H,23,28).
What are the key properties of methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36611397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).