[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid

C16H17NO4S — CID 91392948

IUPAC[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
SMILESCOc1ccc(C(CC(=O)c2cccs2)N(C)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-17(16(19)20)13(10-14(18)15-4-3-9-22-15)11-5-7-12(21-2)8-6-11/h3-9,13H,10H2,1-2H3,(H,19,20)
InChIKeyFQSYTVNIJIFFGN-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.68
Rot. Bonds6

About [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid

[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid (PubChem CID 91392948) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
PubChem CID91392948
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
SMILESCOc1ccc(C(CC(=O)c2cccs2)N(C)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-17(16(19)20)13(10-14(18)15-4-3-9-22-15)11-5-7-12(21-2)8-6-11/h3-9,13H,10H2,1-2H3,(H,19,20)
InChIKeyFQSYTVNIJIFFGN-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]benzamide
CID 97240938
1-(4-methoxyphenyl)-3-thiophen-2-ylbut-3-en-1-ol
CID 11368975
phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 40852828
phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 3477347
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 46924888
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
CID 1034525
4-methoxy-1-thiophen-2-ylpentan-1-one
CID 105081586

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The IUPAC name of [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid (CID 91392948) is [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The canonical SMILES for [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid is COc1ccc(C(CC(=O)c2cccs2)N(C)C(=O)O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid?
The InChIKey is FQSYTVNIJIFFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-17(16(19)20)13(10-14(18)15-4-3-9-22-15)11-5-7-12(21-2)8-6-11/h3-9,13H,10H2,1-2H3,(H,19,20).
What are the key properties of [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid?
[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid has a molecular weight of 319.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid is sourced from PubChem (CID 91392948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).