2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one

C18H16BrClN4O2S — CID 23502593

IUPAC2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)c1ccc(Br)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C18H16BrClN4O2S/c19-11-4-7-13(17(26)16-14(20)2-1-3-15(16)25)10(8-11)9-27-18-21-22-23-24(18)12-5-6-12/h4,7-8,12H,1-3,5-6,9H2
InChIKeyIGBZGJXJCKMCBX-UHFFFAOYSA-N
MW467.78 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one

2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one (PubChem CID 23502593) has the molecular formula C18H16BrClN4O2S and a molecular weight of 467.78 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
PubChem CID23502593
Molecular FormulaC18H16BrClN4O2S
Molecular Weight467.78 g/mol
Exact Mass465.99
IUPAC Name2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)c1ccc(Br)cc1CSc1nnnn1C1CC1
InChIInChI=1S/C18H16BrClN4O2S/c19-11-4-7-13(17(26)16-14(20)2-1-3-15(16)25)10(8-11)9-27-18-21-22-23-24(18)12-5-6-12/h4,7-8,12H,1-3,5-6,9H2
InChIKeyIGBZGJXJCKMCBX-UHFFFAOYSA-N
XLogP4.49
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-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

Related Compounds

5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281
3-bromo-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzohydrazide
CID 102774921
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253
1-(3-bromophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanol
CID 71898278
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 91144824
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
5-bromo-2-(1-cyclopentyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 114893606

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one?
The IUPAC name of 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one (CID 23502593) is 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one.
What is the SMILES notation for 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one?
The canonical SMILES for 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one is O=C1CCCC(Cl)=C1C(=O)c1ccc(Br)cc1CSc1nnnn1C1CC1.
What is the InChIKey of 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one?
The InChIKey is IGBZGJXJCKMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2S/c19-11-4-7-13(17(26)16-14(20)2-1-3-15(16)25)10(8-11)9-27-18-21-22-23-24(18)12-5-6-12/h4,7-8,12H,1-3,5-6,9H2.
What are the key properties of 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one?
2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one has a molecular weight of 467.78 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one is sourced from PubChem (CID 23502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).