methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C28H26N4O3S — CID 131731456

IUPACmethyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=S)Nc4cccc(C#N)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26N4O3S/c1-17(2)25(27(34)35-3)32-16-21-8-7-20(14-24(21)26(32)33)19-9-11-22(12-10-19)30-28(36)31-23-6-4-5-18(13-23)15-29/h4-14,17,25H,16H2,1-3H3,(H2,30,31,36)/t25-/m0/s1
InChIKeyCWQZBJQUKXYVAS-VWLOTQADSA-N
MW498.61 g/mol
LogP5.19
Rot. Bonds6

About methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731456) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID131731456
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Namemethyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=S)Nc4cccc(C#N)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26N4O3S/c1-17(2)25(27(34)35-3)32-16-21-8-7-20(14-24(21)26(32)33)19-9-11-22(12-10-19)30-28(36)31-23-6-4-5-18(13-23)15-29/h4-14,17,25H,16H2,1-3H3,(H2,30,31,36)/t25-/m0/s1
InChIKeyCWQZBJQUKXYVAS-VWLOTQADSA-N
XLogP5.19
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731510
methyl (2S)-3-methyl-2-[6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731517
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 67307365
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483
methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123160653
methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731450
(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53304053
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731456) is methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=S)Nc4cccc(C#N)c4)cc3)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is CWQZBJQUKXYVAS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-17(2)25(27(34)35-3)32-16-21-8-7-20(14-24(21)26(32)33)19-9-11-22(12-10-19)30-28(36)31-23-6-4-5-18(13-23)15-29/h4-14,17,25H,16H2,1-3H3,(H2,30,31,36)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 498.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).