N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C16H14BrN3O2S2 — CID 1460287

IUPACN-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14BrN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyCFWIDVCWJVSCMQ-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.09
Rot. Bonds4

About N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 1460287) has the molecular formula C16H14BrN3O2S2 and a molecular weight of 424.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID1460287
Molecular FormulaC16H14BrN3O2S2
Molecular Weight424.35 g/mol
Exact Mass422.97
IUPAC NameN-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3Br)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14BrN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyCFWIDVCWJVSCMQ-UHFFFAOYSA-N
XLogP4.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
N-(2-acetylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7247183
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 8853396
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17449873
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 583721
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 1460287) is N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1sc2nc(SCC(=O)Nc3ccccc3Br)[nH]c(=O)c2c1C.
What is the InChIKey of N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CFWIDVCWJVSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 424.35 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1460287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).