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

C19H18BrN3O2S2 — CID 46623376

IUPACN-(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
SMILESCC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2S2/c1-10(16(24)21-12-6-3-5-11(20)9-12)26-19-22-17-15(18(25)23(19)2)13-7-4-8-14(13)27-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,24)
InChIKeyIJAQUGOIRZUBPU-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.37
Rot. Bonds4

About 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

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 (PubChem CID 46623376) has the molecular formula C19H18BrN3O2S2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID46623376
Molecular FormulaC19H18BrN3O2S2
Molecular Weight464.41 g/mol
Exact Mass463.00
IUPAC NameN-(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
SMILESCC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2S2/c1-10(16(24)21-12-6-3-5-11(20)9-12)26-19-22-17-15(18(25)23(19)2)13-7-4-8-14(13)27-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,24)
InChIKeyIJAQUGOIRZUBPU-UHFFFAOYSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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
(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)-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
(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
N-(3-acetylphenyl)-2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4847760
(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-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
(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
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
N-(3-nitrophenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4575870
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 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?
The InChIKey is IJAQUGOIRZUBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S2/c1-10(16(24)21-12-6-3-5-11(20)9-12)26-19-22-17-15(18(25)23(19)2)13-7-4-8-14(13)27-17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,24).
What are the key properties of 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?
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 has a molecular weight of 464.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46623376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).