methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

C20H17NO3S2 — CID 7565351

IUPACmethyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(SC)cc1
InChIInChI=1S/C20H17NO3S2/c1-24-20(23)18-16(12-17(26-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(25-2)11-9-14/h3-12H,1-2H3,(H,21,22)
InChIKeyZSGCFXWZGKCRTF-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.18
Rot. Bonds5

About methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 7565351) has the molecular formula C20H17NO3S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID7565351
Molecular FormulaC20H17NO3S2
Molecular Weight383.49 g/mol
Exact Mass383.06
IUPAC Namemethyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(SC)cc1
InChIInChI=1S/C20H17NO3S2/c1-24-20(23)18-16(12-17(26-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(25-2)11-9-14/h3-12H,1-2H3,(H,21,22)
InChIKeyZSGCFXWZGKCRTF-UHFFFAOYSA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
ethyl 3-[[4-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121043595
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 16833627
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
(Z)-1,1,1-trifluoro-4-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]-4-oxobut-2-en-2-olate
CID 134095767
methyl 3-[(7-ethoxy-1-benzofuran-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 40888787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate (CID 7565351) is methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is ZSGCFXWZGKCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S2/c1-24-20(23)18-16(12-17(26-18)13-6-4-3-5-7-13)21-19(22)14-8-10-15(25-2)11-9-14/h3-12H,1-2H3,(H,21,22).
What are the key properties of methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 7565351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).