4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide

C16H20BrN3O2S — CID 74683715

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C16H20BrN3O2S/c1-3-10(2)18-14(21)5-4-8-20-15(22)12-9-11(17)6-7-13(12)19-16(20)23/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,21)
InChIKeyRIVAACMZXUPECX-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.71
Rot. Bonds6

About 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide

4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide (PubChem CID 74683715) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide
PubChem CID74683715
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C16H20BrN3O2S/c1-3-10(2)18-14(21)5-4-8-20-15(22)12-9-11(17)6-7-13(12)19-16(20)23/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,21)
InChIKeyRIVAACMZXUPECX-UHFFFAOYSA-N
XLogP2.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.71
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-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide (CID 74683715) is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide is CCC(C)NC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide?
The InChIKey is RIVAACMZXUPECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-3-10(2)18-14(21)5-4-8-20-15(22)12-9-11(17)6-7-13(12)19-16(20)23/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,21).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide has a molecular weight of 398.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butan-2-ylbutanamide is sourced from PubChem (CID 74683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).