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

C19H18N4O4S — CID 2948674

IUPAC3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)nc2c1CCCC2
InChIInChI=1S/C19H18N4O4S/c1-11-14-4-2-3-5-15(14)21-19(20-11)28-16-10-17(24)22(18(16)25)12-6-8-13(9-7-12)23(26)27/h6-9,16H,2-5,10H2,1H3
InChIKeyVKLVUOYTJOZIEC-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.00
Rot. Bonds4

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

3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 2948674) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID2948674
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)nc2c1CCCC2
InChIInChI=1S/C19H18N4O4S/c1-11-14-4-2-3-5-15(14)21-19(20-11)28-16-10-17(24)22(18(16)25)12-6-8-13(9-7-12)23(26)27/h6-9,16H,2-5,10H2,1H3
InChIKeyVKLVUOYTJOZIEC-UHFFFAOYSA-N
XLogP3.00
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2889774
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 2926831
1-(3,4-Dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3550987
3-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 662424
1-(3,5-Dichlorophenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2948577
3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 3282124
1-(3-Methylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 662993
1-Phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
CID 2941120
3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 2890318
3-[(4-Phenylquinazolin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 2905179
(3S)-1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
CID 2192148
(3R)-1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
CID 2192149

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 2948674) is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is Cc1nc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)nc2c1CCCC2.
What is the InChIKey of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is VKLVUOYTJOZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-14-4-2-3-5-15(14)21-19(20-11)28-16-10-17(24)22(18(16)25)12-6-8-13(9-7-12)23(26)27/h6-9,16H,2-5,10H2,1H3.
What are the key properties of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 398.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2948674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).