N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

C20H20BrN3O2S2 — CID 46623491

IUPACN-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)c(Br)c1
InChIInChI=1S/C20H20BrN3O2S2/c1-10-7-8-14(13(21)9-10)22-17(25)11(2)27-20-23-18-16(19(26)24(20)3)12-5-4-6-15(12)28-18/h7-9,11H,4-6H2,1-3H3,(H,22,25)
InChIKeyGWBMIIIZHUBYFP-UHFFFAOYSA-N
MW478.44 g/mol
LogP4.67
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide

N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (PubChem CID 46623491) has the molecular formula C20H20BrN3O2S2 and a molecular weight of 478.44 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
PubChem CID46623491
Molecular FormulaC20H20BrN3O2S2
Molecular Weight478.44 g/mol
Exact Mass477.02
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)c(Br)c1
InChIInChI=1S/C20H20BrN3O2S2/c1-10-7-8-14(13(21)9-10)22-17(25)11(2)27-20-23-18-16(19(26)24(20)3)12-5-4-6-15(12)28-18/h7-9,11H,4-6H2,1-3H3,(H,22,25)
InChIKeyGWBMIIIZHUBYFP-UHFFFAOYSA-N
XLogP4.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
N-(3-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 46623376
(2R)-N-(2-cyanophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739118
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40949017
(2R)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7738996
N-(2,4-dimethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7739203
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
N-(2-bromo-4-methylphenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4126036
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide (CID 46623491) is N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
The InChIKey is GWBMIIIZHUBYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S2/c1-10-7-8-14(13(21)9-10)22-17(25)11(2)27-20-23-18-16(19(26)24(20)3)12-5-4-6-15(12)28-18/h7-9,11H,4-6H2,1-3H3,(H,22,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide?
N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide has a molecular weight of 478.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide is sourced from PubChem (CID 46623491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).