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

C20H21N3O3S — CID 665920

IUPAC1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-15-5-3-4-6-16(15)22-20(21-12)27-17-11-18(24)23(19(17)25)13-7-9-14(26-2)10-8-13/h7-10,17H,3-6,11H2,1-2H3
InChIKeyDXZQWXFTNZNMQC-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.10
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 665920) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID665920
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-12-15-5-3-4-6-16(15)22-20(21-12)27-17-11-18(24)23(19(17)25)13-7-9-14(26-2)10-8-13/h7-10,17H,3-6,11H2,1-2H3
InChIKeyDXZQWXFTNZNMQC-UHFFFAOYSA-N
XLogP3.10
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione (CID 665920) is 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nc(C)c4c(n3)CCCC4)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is DXZQWXFTNZNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-15-5-3-4-6-16(15)22-20(21-12)27-17-11-18(24)23(19(17)25)13-7-9-14(26-2)10-8-13/h7-10,17H,3-6,11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(4-methoxyphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 383.47 g/mol, XLogP of 3.10, 4 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-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 665920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).