N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C21H16ClN3O2S2 — CID 33328978

IUPACN-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2S2/c1-13-7-8-14(22)11-17(13)23-18(26)12-29-21-24-16-9-10-28-19(16)20(27)25(21)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyBFJUYAALBNCNOJ-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.14
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 33328978) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID33328978
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2S2/c1-13-7-8-14(22)11-17(13)23-18(26)12-29-21-24-16-9-10-28-19(16)20(27)25(21)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyBFJUYAALBNCNOJ-UHFFFAOYSA-N
XLogP5.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923784
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46921536
N-(2-ethylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 4118442
2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 33329164
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46923833
N-(2-chlorophenyl)-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926155
N-(3-acetylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328893
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
N-(3-methylbutan-2-yl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 17411558
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
2-[3-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 20917916

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 33328978) is N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is BFJUYAALBNCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-13-7-8-14(22)11-17(13)23-18(26)12-29-21-24-16-9-10-28-19(16)20(27)25(21)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 441.97 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 33328978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).