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

C22H18ClN3O2S2 — CID 989671

IUPACN-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C22H18ClN3O2S2/c1-2-17-12-18-20(30-17)25-22(26(21(18)28)16-9-4-3-5-10-16)29-13-19(27)24-15-8-6-7-14(23)11-15/h3-12H,2,13H2,1H3,(H,24,27)
InChIKeyRDXHQCKWOISBCQ-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.39
Rot. Bonds6

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

N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 989671) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID989671
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC NameN-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3cccc(Cl)c3)nc2s1
InChIInChI=1S/C22H18ClN3O2S2/c1-2-17-12-18-20(30-17)25-22(26(21(18)28)16-9-4-3-5-10-16)29-13-19(27)24-15-8-6-7-14(23)11-15/h3-12H,2,13H2,1H3,(H,24,27)
InChIKeyRDXHQCKWOISBCQ-UHFFFAOYSA-N
XLogP5.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35476630
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35476671
2-[3-(4-chlorophenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 989840
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433
2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135437697
2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136717869
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834
6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1123745
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35475828

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 989671) is N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3cccc(Cl)c3)nc2s1.
What is the InChIKey of N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is RDXHQCKWOISBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c1-2-17-12-18-20(30-17)25-22(26(21(18)28)16-9-4-3-5-10-16)29-13-19(27)24-15-8-6-7-14(23)11-15/h3-12H,2,13H2,1H3,(H,24,27).
What are the key properties of N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 455.99 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 989671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).