3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C20H18ClN3O2S — CID 5075935

IUPAC3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCCC1
InChIInChI=1S/C20H18ClN3O2S/c21-15-6-3-13(4-7-15)12-24-19(26)16-8-5-14(11-17(16)22-20(24)27)18(25)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,27)
InChIKeyVOTYJZKOTQRXSE-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.00
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5075935) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5075935
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCCC1
InChIInChI=1S/C20H18ClN3O2S/c21-15-6-3-13(4-7-15)12-24-19(26)16-8-5-14(11-17(16)22-20(24)27)18(25)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,27)
InChIKeyVOTYJZKOTQRXSE-UHFFFAOYSA-N
XLogP4.00
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 5075935) is 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VOTYJZKOTQRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-6-3-13(4-7-15)12-24-19(26)16-8-5-14(11-17(16)22-20(24)27)18(25)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,22,27).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 399.90 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5075935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).