(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C17H17NO4S — CID 26965111

IUPAC(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C17H17NO4S/c1-11-2-8-15(23-11)14(19)7-9-16(20)22-10-12-3-5-13(6-4-12)17(18)21/h2-6,8H,7,9-10H2,1H3,(H2,18,21)
InChIKeyIYUMMBYYWJOSGA-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.86
Rot. Bonds7

About (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate

(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 26965111) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID26965111
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCc2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C17H17NO4S/c1-11-2-8-15(23-11)14(19)7-9-16(20)22-10-12-3-5-13(6-4-12)17(18)21/h2-6,8H,7,9-10H2,1H3,(H2,18,21)
InChIKeyIYUMMBYYWJOSGA-UHFFFAOYSA-N
XLogP2.86
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367725
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
CID 78862381
(1-propyltetrazol-5-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55401563
(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367926
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367887
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55533824
[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523920
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367907
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8941213

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 26965111) is (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCc2ccc(C(N)=O)cc2)s1.
What is the InChIKey of (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is IYUMMBYYWJOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-2-8-15(23-11)14(19)7-9-16(20)22-10-12-3-5-13(6-4-12)17(18)21/h2-6,8H,7,9-10H2,1H3,(H2,18,21).
What are the key properties of (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 331.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 26965111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).