methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C27H26FN3O3S — CID 131731510

IUPACmethyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(-c3ccc(NC(=S)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H26FN3O3S/c1-16(2)24(26(33)34-3)31-15-19-13-18(9-12-23(19)25(31)32)17-7-10-21(11-8-17)29-27(35)30-22-6-4-5-20(28)14-22/h4-14,16,24H,15H2,1-3H3,(H2,29,30,35)/t24-/m0/s1
InChIKeyNRCGOSKNEBDZFH-DEOSSOPVSA-N
MW491.59 g/mol
LogP5.45
Rot. Bonds6

About methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731510) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID131731510
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Namemethyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(-c3ccc(NC(=S)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIInChI=1S/C27H26FN3O3S/c1-16(2)24(26(33)34-3)31-15-19-13-18(9-12-23(19)25(31)32)17-7-10-21(11-8-17)29-27(35)30-22-6-4-5-20(28)14-22/h4-14,16,24H,15H2,1-3H3,(H2,29,30,35)/t24-/m0/s1
InChIKeyNRCGOSKNEBDZFH-DEOSSOPVSA-N
XLogP5.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731517
methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731456
methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
methyl 3-methyl-2-[3-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 123781188
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
(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731510) is methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2cc(-c3ccc(NC(=S)Nc4cccc(F)c4)cc3)ccc2C1=O.
What is the InChIKey of methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is NRCGOSKNEBDZFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-16(2)24(26(33)34-3)31-15-19-13-18(9-12-23(19)25(31)32)17-7-10-21(11-8-17)29-27(35)30-22-6-4-5-20(28)14-22/h4-14,16,24H,15H2,1-3H3,(H2,29,30,35)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 491.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).