1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione

C26H25N3O3S — CID 3251908

IUPAC1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4c(c(-c5ccccc5C)n3)CCCC4)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-16-7-3-4-8-19(16)24-20-9-5-6-10-21(20)27-26(28-24)33-22-15-23(30)29(25(22)31)17-11-13-18(32-2)14-12-17/h3-4,7-8,11-14,22H,5-6,9-10,15H2,1-2H3
InChIKeyMVNNAYQSOFPWOC-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.76
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione

1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 3251908) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID3251908
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc4c(c(-c5ccccc5C)n3)CCCC4)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-16-7-3-4-8-19(16)24-20-9-5-6-10-21(20)27-26(28-24)33-22-15-23(30)29(25(22)31)17-11-13-18(32-2)14-12-17/h3-4,7-8,11-14,22H,5-6,9-10,15H2,1-2H3
InChIKeyMVNNAYQSOFPWOC-UHFFFAOYSA-N
XLogP4.76
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1230310
2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 3137800
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2911530
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
3-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2984619
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione (CID 3251908) is 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nc4c(c(-c5ccccc5C)n3)CCCC4)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is MVNNAYQSOFPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16-7-3-4-8-19(16)24-20-9-5-6-10-21(20)27-26(28-24)33-22-15-23(30)29(25(22)31)17-11-13-18(32-2)14-12-17/h3-4,7-8,11-14,22H,5-6,9-10,15H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 459.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[4-(2-methylphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3251908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).