4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C17H19BrN2O3S — CID 110529561

IUPAC4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCOc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C17H19BrN2O3S/c1-3-23-16-10(18)7-9(8-13(16)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24)
InChIKeyBRUNBTIOGBDRSB-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.38
Rot. Bonds4

About 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529561) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529561
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCOc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C17H19BrN2O3S/c1-3-23-16-10(18)7-9(8-13(16)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24)
InChIKeyBRUNBTIOGBDRSB-UHFFFAOYSA-N
XLogP3.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529561) is 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is CCOc1c(Br)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is BRUNBTIOGBDRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-3-23-16-10(18)7-9(8-13(16)22-2)15-14-11(19-17(24)20-15)5-4-6-12(14)21/h7-8,15H,3-6H2,1-2H3,(H2,19,20,24).
What are the key properties of 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 411.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).