methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate

C20H17NO4S — CID 1179205

IUPACmethyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-13-16(14-9-5-3-6-10-14)17(19(22)24-2)18(26-13)21-20(23)25-15-11-7-4-8-12-15/h3-12H,1-2H3,(H,21,23)
InChIKeyKKJHEROWBGONKK-UHFFFAOYSA-N
MW367.43 g/mol
LogP5.12
Rot. Bonds4

About methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate

methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 1179205) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID1179205
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Namemethyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-13-16(14-9-5-3-6-10-14)17(19(22)24-2)18(26-13)21-20(23)25-15-11-7-4-8-12-15/h3-12H,1-2H3,(H,21,23)
InChIKeyKKJHEROWBGONKK-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate (CID 1179205) is methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)Oc2ccccc2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is KKJHEROWBGONKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-13-16(14-9-5-3-6-10-14)17(19(22)24-2)18(26-13)21-20(23)25-15-11-7-4-8-12-15/h3-12H,1-2H3,(H,21,23).
What are the key properties of methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate?
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1179205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).