(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one

C23H23BrClNO2S — CID 10435776

IUPAC(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
SMILESCC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccccc3Br)c(Cl)c2)CC1
InChIInChI=1S/C23H23BrClNO2S/c1-16(27)18-5-4-13-26(14-12-18)23(28)11-9-17-8-10-22(20(25)15-17)29-21-7-3-2-6-19(21)24/h2-3,6-11,15,18H,4-5,12-14H2,1H3/b11-9+
InChIKeyQNYKNZTVJLSJTR-PKNBQFBNSA-N
MW492.87 g/mol
LogP6.48
Rot. Bonds5

About (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one

(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one (PubChem CID 10435776) has the molecular formula C23H23BrClNO2S and a molecular weight of 492.87 g/mol. Its IUPAC name is (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
PubChem CID10435776
Molecular FormulaC23H23BrClNO2S
Molecular Weight492.87 g/mol
Exact Mass491.03
IUPAC Name(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
SMILESCC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccccc3Br)c(Cl)c2)CC1
InChIInChI=1S/C23H23BrClNO2S/c1-16(27)18-5-4-13-26(14-12-18)23(28)11-9-17-8-10-22(20(25)15-17)29-21-7-3-2-6-19(21)24/h2-3,6-11,15,18H,4-5,12-14H2,1H3/b11-9+
InChIKeyQNYKNZTVJLSJTR-PKNBQFBNSA-N
XLogP6.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one (CID 10435776) is (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one is CC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccccc3Br)c(Cl)c2)CC1.
What is the InChIKey of (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
The InChIKey is QNYKNZTVJLSJTR-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23BrClNO2S/c1-16(27)18-5-4-13-26(14-12-18)23(28)11-9-17-8-10-22(20(25)15-17)29-21-7-3-2-6-19(21)24/h2-3,6-11,15,18H,4-5,12-14H2,1H3/b11-9+.
What are the key properties of (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one?
(E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one has a molecular weight of 492.87 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylazepan-1-yl)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one is sourced from PubChem (CID 10435776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).