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

C28H29N3O3S — CID 140643607

IUPACmethyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1C(=O)c2ccc(-c3ccc(NC(=S)Nc4ccc(C)cc4)cc3)cc2[C@@H]1C
InChIInChI=1S/C28H29N3O3S/c1-5-25(27(33)34-4)31-18(3)24-16-20(10-15-23(24)26(31)32)19-8-13-22(14-9-19)30-28(35)29-21-11-6-17(2)7-12-21/h6-16,18,25H,5H2,1-4H3,(H2,29,30,35)/t18-,25-/m0/s1
InChIKeyYUOWVKFNIHMFQZ-BVZFJXPGSA-N
MW487.63 g/mol
LogP5.94
Rot. Bonds6

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

methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 140643607) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID140643607
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Namemethyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1C(=O)c2ccc(-c3ccc(NC(=S)Nc4ccc(C)cc4)cc3)cc2[C@@H]1C
InChIInChI=1S/C28H29N3O3S/c1-5-25(27(33)34-4)31-18(3)24-16-20(10-15-23(24)26(31)32)19-8-13-22(14-9-19)30-28(35)29-21-11-6-17(2)7-12-21/h6-16,18,25H,5H2,1-4H3,(H2,29,30,35)/t18-,25-/m0/s1
InChIKeyYUOWVKFNIHMFQZ-BVZFJXPGSA-N
XLogP5.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-methyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 123307237
2-[1-methyl-5-[4-[(4-methylphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307051
methyl 2-[1-methyl-3-oxo-5-[4-[(4-propylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306451
methyl 2-[1-methyl-3-oxo-5-[4-(pyridine-3-carbonylamino)phenyl]-1H-isoindol-2-yl]butanoate
CID 123892011
methyl (2S)-2-[(1S)-1-methyl-3-oxo-5-[4-[(4-pentylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 140643612
methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 123817864
methyl (2S)-3-methyl-2-[6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731517
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
methyl (2S)-2-[6-[4-[(3-fluorophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731510
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (CID 140643607) is methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is CC[C@@H](C(=O)OC)N1C(=O)c2ccc(-c3ccc(NC(=S)Nc4ccc(C)cc4)cc3)cc2[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is YUOWVKFNIHMFQZ-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-5-25(27(33)34-4)31-18(3)24-16-20(10-15-23(24)26(31)32)19-8-13-22(14-9-19)30-28(35)29-21-11-6-17(2)7-12-21/h6-16,18,25H,5H2,1-4H3,(H2,29,30,35)/t18-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?
methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 487.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 140643607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).