(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide

C25H21BrN4O2S — CID 155527160

IUPAC(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(Br)ccc2c1=O
InChIInChI=1S/C25H21BrN4O2S/c1-30-24(32)19-12-11-18(26)14-22(19)29-25(30)33-15-17-8-6-16(7-9-17)10-13-23(31)28-21-5-3-2-4-20(21)27/h2-14H,15,27H2,1H3,(H,28,31)/b13-10+
InChIKeyXTDRYPZRFVTRNY-JLHYYAGUSA-N
MW521.44 g/mol
LogP5.22
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide (PubChem CID 155527160) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide
PubChem CID155527160
Molecular FormulaC25H21BrN4O2S
Molecular Weight521.44 g/mol
Exact Mass520.06
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide
SMILESCn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(Br)ccc2c1=O
InChIInChI=1S/C25H21BrN4O2S/c1-30-24(32)19-12-11-18(26)14-22(19)29-25(30)33-15-17-8-6-16(7-9-17)10-13-23(31)28-21-5-3-2-4-20(21)27/h2-14H,15,27H2,1H3,(H,28,31)/b13-10+
InChIKeyXTDRYPZRFVTRNY-JLHYYAGUSA-N
XLogP5.22
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide (CID 155527160) is (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide is Cn1c(SCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)nc2cc(Br)ccc2c1=O.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide?
The InChIKey is XTDRYPZRFVTRNY-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c1-30-24(32)19-12-11-18(26)14-22(19)29-25(30)33-15-17-8-6-16(7-9-17)10-13-23(31)28-21-5-3-2-4-20(21)27/h2-14H,15,27H2,1H3,(H,28,31)/b13-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide has a molecular weight of 521.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[(7-bromo-3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).