4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C21H26Cl2N2O2S — CID 110528193

IUPAC4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCN1C(=S)NC(c2cc(Cl)c(OCC(C)C)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C21H26Cl2N2O2S/c1-4-8-25-16-6-5-7-17(26)18(16)19(24-21(25)28)13-9-14(22)20(15(23)10-13)27-11-12(2)3/h9-10,12,19H,4-8,11H2,1-3H3,(H,24,28)
InChIKeyDQKMOVOAAZNINH-UHFFFAOYSA-N
MW441.42 g/mol
LogP5.68
Rot. Bonds6

About 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528193) has the molecular formula C21H26Cl2N2O2S and a molecular weight of 441.42 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528193
Molecular FormulaC21H26Cl2N2O2S
Molecular Weight441.42 g/mol
Exact Mass440.11
IUPAC Name4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCN1C(=S)NC(c2cc(Cl)c(OCC(C)C)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C21H26Cl2N2O2S/c1-4-8-25-16-6-5-7-17(26)18(16)19(24-21(25)28)13-9-14(22)20(15(23)10-13)27-11-12(2)3/h9-10,12,19H,4-8,11H2,1-3H3,(H,24,28)
InChIKeyDQKMOVOAAZNINH-UHFFFAOYSA-N
XLogP5.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528193) is 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCN1C(=S)NC(c2cc(Cl)c(OCC(C)C)c(Cl)c2)C2=C1CCCC2=O.
What is the InChIKey of 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is DQKMOVOAAZNINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2S/c1-4-8-25-16-6-5-7-17(26)18(16)19(24-21(25)28)13-9-14(22)20(15(23)10-13)27-11-12(2)3/h9-10,12,19H,4-8,11H2,1-3H3,(H,24,28).
What are the key properties of 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 441.42 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).