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

C21H24N4O3S2 — CID 19716471

IUPACmethyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCc1nnc(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)n1CC
InChIInChI=1S/C21H24N4O3S2/c1-5-15-23-24-21(25(15)6-2)29-12-16(26)22-19-18(20(27)28-4)17(13(3)30-19)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyUYNFPHYUSVDPJZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.41
Rot. Bonds8

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

methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19716471) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19716471
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Namemethyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCc1nnc(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)n1CC
InChIInChI=1S/C21H24N4O3S2/c1-5-15-23-24-21(25(15)6-2)29-12-16(26)22-19-18(20(27)28-4)17(13(3)30-19)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyUYNFPHYUSVDPJZ-UHFFFAOYSA-N
XLogP4.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 17263619
methyl 2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19640225
methyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19723472
methyl 5-methyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17301588
methyl 2-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19638665
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 17307254
methyl 5-methyl-4-phenyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132647
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19641171
methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17303179
methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19635229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19716471) is methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCc1nnc(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)n1CC.
What is the InChIKey of methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is UYNFPHYUSVDPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-5-15-23-24-21(25(15)6-2)29-12-16(26)22-19-18(20(27)28-4)17(13(3)30-19)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3,(H,22,26).
What are the key properties of methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19716471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).