methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate

C19H20N2O2S3 — CID 18537201

IUPACmethyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NCCCc3ccccc3)n2)c(SC)s1
InChIInChI=1S/C19H20N2O2S3/c1-23-17(22)16-11-14(18(24-2)26-16)15-12-25-19(21-15)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyMLEUJIRALCLGOE-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.42
Rot. Bonds8

About methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate

methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate (PubChem CID 18537201) has the molecular formula C19H20N2O2S3 and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
PubChem CID18537201
Molecular FormulaC19H20N2O2S3
Molecular Weight404.58 g/mol
Exact Mass404.07
IUPAC Namemethyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NCCCc3ccccc3)n2)c(SC)s1
InChIInChI=1S/C19H20N2O2S3/c1-23-17(22)16-11-14(18(24-2)26-16)15-12-25-19(21-15)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyMLEUJIRALCLGOE-UHFFFAOYSA-N
XLogP5.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 4-[2-(2,3-dichloroanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537354
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
4-(2,4-dichlorophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine
CID 2470553
4-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 91607211
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
CID 57053883

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate (CID 18537201) is methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2csc(NCCCc3ccccc3)n2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate?
The InChIKey is MLEUJIRALCLGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S3/c1-23-17(22)16-11-14(18(24-2)26-16)15-12-25-19(21-15)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate has a molecular weight of 404.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 18537201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).