methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate

C22H17NO3S3 — CID 57053883

IUPACmethyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(Sc2ccc(OC)cc2)s1
InChIInChI=1S/C22H17NO3S3/c1-25-15-8-10-16(11-9-15)28-22-17(12-19(29-22)21(24)26-2)20-23-18(13-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyIPEWZDWOEMNKLG-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.49
Rot. Bonds6

About methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate

methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate (PubChem CID 57053883) has the molecular formula C22H17NO3S3 and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
PubChem CID57053883
Molecular FormulaC22H17NO3S3
Molecular Weight439.58 g/mol
Exact Mass439.04
IUPAC Namemethyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(Sc2ccc(OC)cc2)s1
InChIInChI=1S/C22H17NO3S3/c1-25-15-8-10-16(11-9-15)28-22-17(12-19(29-22)21(24)26-2)20-23-18(13-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyIPEWZDWOEMNKLG-UHFFFAOYSA-N
XLogP6.49
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
CID 18536958
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
methyl 5-methylsulfanyl-4-[4-[4-(trifluoromethylsulfonylamino)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxylate
CID 18537216
2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole;hydrobromide
CID 171114672
methyl 4-[2-(benzhydrylamino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18537160
2-(4-methoxyphenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 2978424
methyl 4-(2-amino-1,3-thiazol-4-yl)-5-methylsulfanylthiophene-2-carboxylate
CID 18537166
methyl 4-[4-(4-tert-butyl-2-methylfuran-3-yl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18672194
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
methyl 5-methylsulfanyl-4-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]thiophene-2-carboxylate
CID 18537201

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate (CID 57053883) is methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate is COC(=O)c1cc(-c2nc(-c3ccccc3)cs2)c(Sc2ccc(OC)cc2)s1.
What is the InChIKey of methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is IPEWZDWOEMNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S3/c1-25-15-8-10-16(11-9-15)28-22-17(12-19(29-22)21(24)26-2)20-23-18(13-27-20)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate?
methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methoxyphenyl)sulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 57053883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).