methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C20H22ClN5O3S2 — CID 46306090

IUPACmethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)sc(C)c1C
InChIInChI=1S/C20H22ClN5O3S2/c1-10-12(3)31-17(15(10)18(28)29-4)23-16(27)11(2)26-19(22)24-25-20(26)30-9-13-7-5-6-8-14(13)21/h5-8,11H,9H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyDETNWQHCLWIWLI-UHFFFAOYSA-N
MW480.02 g/mol
LogP4.47
Rot. Bonds7

About methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46306090) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID46306090
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC Namemethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)sc(C)c1C
InChIInChI=1S/C20H22ClN5O3S2/c1-10-12(3)31-17(15(10)18(28)29-4)23-16(27)11(2)26-19(22)24-25-20(26)30-9-13-7-5-6-8-14(13)21/h5-8,11H,9H2,1-4H3,(H2,22,24)(H,23,27)
InChIKeyDETNWQHCLWIWLI-UHFFFAOYSA-N
XLogP4.47
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46306094
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 46305767
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 46306108
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 46305614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 46306090) is methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)n2c(N)nnc2SCc2ccccc2Cl)sc(C)c1C.
What is the InChIKey of methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DETNWQHCLWIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-10-12(3)31-17(15(10)18(28)29-4)23-16(27)11(2)26-19(22)24-25-20(26)30-9-13-7-5-6-8-14(13)21/h5-8,11H,9H2,1-4H3,(H2,22,24)(H,23,27).
What are the key properties of methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 480.02 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46306090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).