2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C19H20BrN3O3S2 — CID 3245511

IUPAC2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCC1CCCO1
InChIInChI=1S/C19H20BrN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h3-6,14H,1-2,7-11H2,(H,21,24)
InChIKeyONYDMMLXODRSLU-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.03
Rot. Bonds6

About 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3245511) has the molecular formula C19H20BrN3O3S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3245511
Molecular FormulaC19H20BrN3O3S2
Molecular Weight482.43 g/mol
Exact Mass481.01
IUPAC Name2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCC1CCCO1
InChIInChI=1S/C19H20BrN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h3-6,14H,1-2,7-11H2,(H,21,24)
InChIKeyONYDMMLXODRSLU-UHFFFAOYSA-N
XLogP3.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236172
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3244064
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241698
2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4055084
2-((6-methyl-4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4530633
2-((3-(4-fluorophenyl)-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5143693
N-{[(R)-perhydro-2-furyl]methyl}[6-(p-fluorophenyl)-7-oxo-1-thia-4,6-diaza-5-indanylthio]acetamide
CID 2155387
2-[[3-(4-nitrophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3605059
N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4186097
N-(4-bromophenyl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5101357
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2155388
2-[[(6R)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42126904

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-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3245511) is 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCC1CCCO1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ONYDMMLXODRSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h3-6,14H,1-2,7-11H2,(H,21,24).
What are the key properties of 2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(4-bromophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 482.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3245511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).