N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C22H17Cl2N3O2S2 — CID 46923833

IUPACN-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)cc1C
InChIInChI=1S/C22H17Cl2N3O2S2/c1-12-3-4-17(7-13(12)2)27-21(29)20-18(5-6-30-20)26-22(27)31-11-19(28)25-16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyKMMDRXYCGDKDMN-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.10
Rot. Bonds5

About N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46923833) has the molecular formula C22H17Cl2N3O2S2 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46923833
Molecular FormulaC22H17Cl2N3O2S2
Molecular Weight490.44 g/mol
Exact Mass489.01
IUPAC NameN-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)cc1C
InChIInChI=1S/C22H17Cl2N3O2S2/c1-12-3-4-17(7-13(12)2)27-21(29)20-18(5-6-30-20)26-22(27)31-11-19(28)25-16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyKMMDRXYCGDKDMN-UHFFFAOYSA-N
XLogP6.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.10
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
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 46923803
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 46923878
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328978
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 3262699
N-(3,5-dichlorophenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921910
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
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-(3,4-dimethoxyphenyl)-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926348

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46923833) is N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccsc3c2=O)cc1C.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KMMDRXYCGDKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S2/c1-12-3-4-17(7-13(12)2)27-21(29)20-18(5-6-30-20)26-22(27)31-11-19(28)25-16-9-14(23)8-15(24)10-16/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 490.44 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46923833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).