N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide

C22H23N3O3S — CID 51945750

IUPACN-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide
SMILESC[C@H](CCc1ccc(O)cc1)NC(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H23N3O3S/c1-15(7-8-16-9-11-19(26)12-10-16)23-22(28)25-18-5-2-4-17(14-18)24-21(27)20-6-3-13-29-20/h2-6,9-15,26H,7-8H2,1H3,(H,24,27)(H2,23,25,28)/t15-/m1/s1
InChIKeyZJXRVALVVSLAAO-OAHLLOKOSA-N
MW409.51 g/mol
LogP4.85
Rot. Bonds7

About N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide

N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide (PubChem CID 51945750) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide
PubChem CID51945750
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide
SMILESC[C@H](CCc1ccc(O)cc1)NC(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H23N3O3S/c1-15(7-8-16-9-11-19(26)12-10-16)23-22(28)25-18-5-2-4-17(14-18)24-21(27)20-6-3-13-29-20/h2-6,9-15,26H,7-8H2,1H3,(H,24,27)(H2,23,25,28)/t15-/m1/s1
InChIKeyZJXRVALVVSLAAO-OAHLLOKOSA-N
XLogP4.85
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(furan-2-yl)propan-2-ylcarbamoylamino]phenyl]thiophene-2-carboxamide
CID 55698314
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170
N-[3-(methoxymethyl)phenyl]thiophene-2-carboxamide
CID 32638339
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
N-[4-[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]phenyl]-3-methylbutanamide
CID 55698400
N-[3-(1-methoxypropan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 18161069
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-[1-(3-ethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299044
N-(3-hydroxyphenyl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51973354
1-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 51945692
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide (CID 51945750) is N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide is C[C@H](CCc1ccc(O)cc1)NC(=O)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is ZJXRVALVVSLAAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15(7-8-16-9-11-19(26)12-10-16)23-22(28)25-18-5-2-4-17(14-18)24-21(27)20-6-3-13-29-20/h2-6,9-15,26H,7-8H2,1H3,(H,24,27)(H2,23,25,28)/t15-/m1/s1.
What are the key properties of N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide?
N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 51945750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).