1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea

C22H22N2O3S — CID 99596184

IUPAC1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1cccs1)NC(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-15(13-19(25)20-11-6-12-28-20)23-22(27)24-18-10-5-9-17(14-18)21(26)16-7-3-2-4-8-16/h2-12,14-15,19,25H,13H2,1H3,(H2,23,24,27)/t15-,19+/m1/s1
InChIKeyUDIOIHXCIPIDDH-BEFAXECRSA-N
MW394.50 g/mol
LogP4.61
Rot. Bonds7

About 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea

1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea (PubChem CID 99596184) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea
PubChem CID99596184
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1cccs1)NC(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N2O3S/c1-15(13-19(25)20-11-6-12-28-20)23-22(27)24-18-10-5-9-17(14-18)21(26)16-7-3-2-4-8-16/h2-12,14-15,19,25H,13H2,1H3,(H2,23,24,27)/t15-,19+/m1/s1
InChIKeyUDIOIHXCIPIDDH-BEFAXECRSA-N
XLogP4.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea?
The IUPAC name of 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea (CID 99596184) is 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea.
What is the SMILES notation for 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea?
The canonical SMILES for 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea is C[C@H](C[C@H](O)c1cccs1)NC(=O)Nc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea?
The InChIKey is UDIOIHXCIPIDDH-BEFAXECRSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15(13-19(25)20-11-6-12-28-20)23-22(27)24-18-10-5-9-17(14-18)21(26)16-7-3-2-4-8-16/h2-12,14-15,19,25H,13H2,1H3,(H2,23,24,27)/t15-,19+/m1/s1.
What are the key properties of 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea?
1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea has a molecular weight of 394.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylphenyl)-3-[(2R,4S)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]urea is sourced from PubChem (CID 99596184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).