2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide

C21H15Cl2N3O2S2 — CID 46921684

IUPAC2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O2S2/c22-15-7-6-14(10-16(15)23)24-18(27)12-30-21-25-17-8-9-29-19(17)20(28)26(21)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27)
InChIKeyJGTXYSSWLBQGTL-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.54
Rot. Bonds6

About 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide

2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide (PubChem CID 46921684) has the molecular formula C21H15Cl2N3O2S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
PubChem CID46921684
Molecular FormulaC21H15Cl2N3O2S2
Molecular Weight476.41 g/mol
Exact Mass475.00
IUPAC Name2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O2S2/c22-15-7-6-14(10-16(15)23)24-18(27)12-30-21-25-17-8-9-29-19(17)20(28)26(21)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27)
InChIKeyJGTXYSSWLBQGTL-UHFFFAOYSA-N
XLogP5.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
N-(3,4-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922344
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
N-(3-chloro-4-cyanophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35201013
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
ethyl 4-[[2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 3257873

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide (CID 46921684) is 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is JGTXYSSWLBQGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2S2/c22-15-7-6-14(10-16(15)23)24-18(27)12-30-21-25-17-8-9-29-19(17)20(28)26(21)11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,24,27).
What are the key properties of 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide?
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 476.41 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 46921684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).