methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate

C19H17NO3S2 — CID 18537186

IUPACmethyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cccc(Oc3ccccc3)c2)c(SC)s1
InChIInChI=1S/C19H17NO3S2/c1-22-18(21)17-12-16(19(24-2)25-17)20-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-12,20H,1-2H3
InChIKeyMDEWPAACAQBVCV-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.79
Rot. Bonds6

About methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate

methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate (PubChem CID 18537186) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate
PubChem CID18537186
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Namemethyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cccc(Oc3ccccc3)c2)c(SC)s1
InChIInChI=1S/C19H17NO3S2/c1-22-18(21)17-12-16(19(24-2)25-17)20-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-12,20H,1-2H3
InChIKeyMDEWPAACAQBVCV-UHFFFAOYSA-N
XLogP5.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-anilino-5-methylthiophene-2-carboxylate
CID 18537139
methyl 4-(carbamothioylamino)-5-methylsulfanylthiophene-2-carboxylate
CID 18536947
N-methoxy-3-phenoxyaniline
CID 90688975
N,N-dimethyl-3-(3-phenoxyanilino)propanamide
CID 61367393
methyl 5-methylsulfanyl-4-sulfanylthiophene-2-carboxylate
CID 141025774
2-[2-(3-methoxyanilino)phenyl]acetic acid
CID 18546395
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 51141795
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
3-methoxy-2-(3-phenoxyanilino)propanoic acid
CID 103243354

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate (CID 18537186) is methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate is COC(=O)c1cc(Nc2cccc(Oc3ccccc3)c2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate?
The InChIKey is MDEWPAACAQBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-22-18(21)17-12-16(19(24-2)25-17)20-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-12,20H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-(3-phenoxyanilino)thiophene-2-carboxylate is sourced from PubChem (CID 18537186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).