2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C18H17ClN4O4S3 — CID 27652914

IUPAC2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1
InChIInChI=1S/C18H17ClN4O4S3/c1-2-27-12-5-3-11(4-6-12)22-15(24)10-28-18-21-9-13(17(20)23-18)30(25,26)16-8-7-14(19)29-16/h3-9H,2,10H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyFLRABKKCFPHJGZ-UHFFFAOYSA-N
MW485.01 g/mol
LogP3.74
Rot. Bonds8

About 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 27652914) has the molecular formula C18H17ClN4O4S3 and a molecular weight of 485.01 g/mol. Its IUPAC name is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID27652914
Molecular FormulaC18H17ClN4O4S3
Molecular Weight485.01 g/mol
Exact Mass484.01
IUPAC Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1
InChIInChI=1S/C18H17ClN4O4S3/c1-2-27-12-5-3-11(4-6-12)22-15(24)10-28-18-21-9-13(17(20)23-18)30(25,26)16-8-7-14(19)29-16/h3-9H,2,10H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyFLRABKKCFPHJGZ-UHFFFAOYSA-N
XLogP3.74
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.74
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-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 27652914) is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1.
What is the InChIKey of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is FLRABKKCFPHJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S3/c1-2-27-12-5-3-11(4-6-12)22-15(24)10-28-18-21-9-13(17(20)23-18)30(25,26)16-8-7-14(19)29-16/h3-9H,2,10H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 485.01 g/mol, XLogP of 3.74, 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-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 27652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).