2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C15H17ClN4O4S3 — CID 94071647

IUPAC2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESNc1nc(SCC(=O)NC[C@H]2CCCO2)ncc1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN4O4S3/c16-11-3-4-13(26-11)27(22,23)10-7-19-15(20-14(10)17)25-8-12(21)18-6-9-2-1-5-24-9/h3-4,7,9H,1-2,5-6,8H2,(H,18,21)(H2,17,19,20)/t9-/m1/s1
InChIKeyUSYBCJGDBAECFR-SECBINFHSA-N
MW448.98 g/mol
LogP1.99
Rot. Bonds7

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

2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 94071647) has the molecular formula C15H17ClN4O4S3 and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID94071647
Molecular FormulaC15H17ClN4O4S3
Molecular Weight448.98 g/mol
Exact Mass448.01
IUPAC Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESNc1nc(SCC(=O)NC[C@H]2CCCO2)ncc1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN4O4S3/c16-11-3-4-13(26-11)27(22,23)10-7-19-15(20-14(10)17)25-8-12(21)18-6-9-2-1-5-24-9/h3-4,7,9H,1-2,5-6,8H2,(H,18,21)(H2,17,19,20)/t9-/m1/s1
InChIKeyUSYBCJGDBAECFR-SECBINFHSA-N
XLogP1.99
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 51.99
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-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 94071647) is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Nc1nc(SCC(=O)NC[C@H]2CCCO2)ncc1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is USYBCJGDBAECFR-SECBINFHSA-N. The full InChI is InChI=1S/C15H17ClN4O4S3/c16-11-3-4-13(26-11)27(22,23)10-7-19-15(20-14(10)17)25-8-12(21)18-6-9-2-1-5-24-9/h3-4,7,9H,1-2,5-6,8H2,(H,18,21)(H2,17,19,20)/t9-/m1/s1.
What are the key properties of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 448.98 g/mol, XLogP of 1.99, 7 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-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 94071647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).