2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H15BrN4O3S2 — CID 3245873

IUPAC2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)no1
InChIInChI=1S/C18H15BrN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24)
InChIKeyNZDJSFSNJRIVFU-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.67
Rot. Bonds5

About 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3245873) has the molecular formula C18H15BrN4O3S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3245873
Molecular FormulaC18H15BrN4O3S2
Molecular Weight479.38 g/mol
Exact Mass477.98
IUPAC Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)no1
InChIInChI=1S/C18H15BrN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24)
InChIKeyNZDJSFSNJRIVFU-UHFFFAOYSA-N
XLogP3.67
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

2-((6-methyl-4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3499113
N-(5-methyl-1,2-oxazol-3-yl)-2-{[6-methyl-4-oxo-3-(2-phenylethyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 4065616
2-((6-amino-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 7162142
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 2155434
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 2915989
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 4321220
N-(5-methyl-3-isoxazolyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide
CID 4530637
2-[2-(2,4-dibromoanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24979114
2-[(5-ethyl-4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135509305
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 4408090
2-((3-(4-fluorophenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3661497
2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24981244

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3245873) is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)no1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is NZDJSFSNJRIVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S2/c1-10-8-14(22-26-10)21-15(24)9-28-18-20-13-6-7-27-16(13)17(25)23(18)12-4-2-11(19)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,22,24).
What are the key properties of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 479.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3245873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).