N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide

C20H19BrN4O3S — CID 4648575

IUPACN-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H19BrN4O3S/c1-12(26)22-8-9-23-18(27)14-4-2-13(3-5-14)11-25-19(28)16-10-15(21)6-7-17(16)24-20(25)29/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27)(H,24,29)
InChIKeyCZJNWKUDTMQKET-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.74
Rot. Bonds6

About N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide

N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide (PubChem CID 4648575) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
PubChem CID4648575
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC NameN-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H19BrN4O3S/c1-12(26)22-8-9-23-18(27)14-4-2-13(3-5-14)11-25-19(28)16-10-15(21)6-7-17(16)24-20(25)29/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27)(H,24,29)
InChIKeyCZJNWKUDTMQKET-UHFFFAOYSA-N
XLogP2.74
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide (CID 4648575) is N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide is CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The InChIKey is CZJNWKUDTMQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-12(26)22-8-9-23-18(27)14-4-2-13(3-5-14)11-25-19(28)16-10-15(21)6-7-17(16)24-20(25)29/h2-7,10H,8-9,11H2,1H3,(H,22,26)(H,23,27)(H,24,29).
What are the key properties of N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide has a molecular weight of 475.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 4648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).