N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H20ClN3O2S2 — CID 2155242

IUPACN-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C22H20ClN3O2S2/c1-13-3-7-16(8-4-13)26-21(28)20-18(9-10-29-20)25-22(26)30-12-19(27)24-15-6-5-14(2)17(23)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyDFGLSHCKTAJKAX-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.88
Rot. Bonds5

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

N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155242) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155242
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C22H20ClN3O2S2/c1-13-3-7-16(8-4-13)26-21(28)20-18(9-10-29-20)25-22(26)30-12-19(27)24-15-6-5-14(2)17(23)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyDFGLSHCKTAJKAX-UHFFFAOYSA-N
XLogP4.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
N-(3-chloro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563214
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
N-(3,5-dimethylphenyl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563075
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875
N-(3,4-dichlorophenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7475372
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2155208
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2052837
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155242) is N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DFGLSHCKTAJKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-13-3-7-16(8-4-13)26-21(28)20-18(9-10-29-20)25-22(26)30-12-19(27)24-15-6-5-14(2)17(23)11-15/h3-8,11H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).