2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide

C18H18N4O4S3 — CID 27372502

IUPAC2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1
InChIInChI=1S/C18H18N4O4S3/c1-2-26-13-7-5-12(6-8-13)21-15(23)11-28-18-20-10-14(17(19)22-18)29(24,25)16-4-3-9-27-16/h3-10H,2,11H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyUGRVUCSVYWPZHA-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.08
Rot. Bonds8

About 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide

2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 27372502) has the molecular formula C18H18N4O4S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID27372502
Molecular FormulaC18H18N4O4S3
Molecular Weight450.57 g/mol
Exact Mass450.05
IUPAC Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1
InChIInChI=1S/C18H18N4O4S3/c1-2-26-13-7-5-12(6-8-13)21-15(23)11-28-18-20-10-14(17(19)22-18)29(24,25)16-4-3-9-27-16/h3-10H,2,11H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyUGRVUCSVYWPZHA-UHFFFAOYSA-N
XLogP3.08
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 27372502) is 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1.
What is the InChIKey of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is UGRVUCSVYWPZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S3/c1-2-26-13-7-5-12(6-8-13)21-15(23)11-28-18-20-10-14(17(19)22-18)29(24,25)16-4-3-9-27-16/h3-10H,2,11H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 450.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 27372502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).