methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H25N3O5S — CID 26737158

IUPACmethyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCNC(=S)N(CCc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H25N3O5S/c1-24-23(32)25(13-12-15-4-10-18(30-2)11-5-15)19-14-20(27)26(21(19)28)17-8-6-16(7-9-17)22(29)31-3/h4-11,19H,12-14H2,1-3H3,(H,24,32)/t19-/m0/s1
InChIKeyCVNABWNTRFCUPH-IBGZPJMESA-N
MW455.54 g/mol
LogP2.16
Rot. Bonds7

About methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 26737158) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID26737158
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCNC(=S)N(CCc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C23H25N3O5S/c1-24-23(32)25(13-12-15-4-10-18(30-2)11-5-15)19-14-20(27)26(21(19)28)17-8-6-16(7-9-17)22(29)31-3/h4-11,19H,12-14H2,1-3H3,(H,24,32)/t19-/m0/s1
InChIKeyCVNABWNTRFCUPH-IBGZPJMESA-N
XLogP2.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 23880294
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 26737158) is methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CNC(=S)N(CCc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CVNABWNTRFCUPH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-24-23(32)25(13-12-15-4-10-18(30-2)11-5-15)19-14-20(27)26(21(19)28)17-8-6-16(7-9-17)22(29)31-3/h4-11,19H,12-14H2,1-3H3,(H,24,32)/t19-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 455.54 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 26737158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).