N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C21H16BrN3O2S2 — CID 30850348

IUPACN-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2cccc(Br)c2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H16BrN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-6-3-2-4-7-13)24-21(25)28-12-18(26)23-15-9-5-8-14(22)10-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyGWDMBPUOKKVIIG-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.16
Rot. Bonds5

About N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 30850348) has the molecular formula C21H16BrN3O2S2 and a molecular weight of 486.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID30850348
Molecular FormulaC21H16BrN3O2S2
Molecular Weight486.42 g/mol
Exact Mass484.99
IUPAC NameN-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2cccc(Br)c2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H16BrN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-6-3-2-4-7-13)24-21(25)28-12-18(26)23-15-9-5-8-14(22)10-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyGWDMBPUOKKVIIG-UHFFFAOYSA-N
XLogP5.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850347
N-(3,4-dimethoxyphenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850325
N-(2,4-difluorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850344
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
N-(3-bromophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27371551
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45498489
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372
N-(2,5-dimethylpyrazol-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 36621894

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 30850348) is N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2cc(-c3ccccc3)sc2c1=O.
What is the InChIKey of N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is GWDMBPUOKKVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-6-3-2-4-7-13)24-21(25)28-12-18(26)23-15-9-5-8-14(22)10-15/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 486.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 30850348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).