N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C20H22BrN3O2S2 — CID 46922060

IUPACN-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrN3O2S2/c1-12(2)6-8-24-19(26)18-16(7-9-27-18)23-20(24)28-11-17(25)22-15-5-4-13(3)10-14(15)21/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,22,25)
InChIKeyLHIIMBFACCQVCO-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.31
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46922060) has the molecular formula C20H22BrN3O2S2 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46922060
Molecular FormulaC20H22BrN3O2S2
Molecular Weight480.45 g/mol
Exact Mass479.03
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c(Br)c1
InChIInChI=1S/C20H22BrN3O2S2/c1-12(2)6-8-24-19(26)18-16(7-9-27-18)23-20(24)28-11-17(25)22-15-5-4-13(3)10-14(15)21/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,22,25)
InChIKeyLHIIMBFACCQVCO-UHFFFAOYSA-N
XLogP5.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-difluorophenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922053
N-(3-fluoro-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922012
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
2-[3-[(2R)-butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 95186071
2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46922284
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46921601
N-(2-bromo-4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 29154593
2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46921831
2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 46921535
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46921536

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46922060) is N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LHIIMBFACCQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2S2/c1-12(2)6-8-24-19(26)18-16(7-9-27-18)23-20(24)28-11-17(25)22-15-5-4-13(3)10-14(15)21/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,22,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-bromo-4-methylphenyl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 480.45 g/mol, XLogP of 5.31, 7 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-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46922060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).