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

C17H15ClN4O4S3 — CID 27451271

IUPAC2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1
InChIInChI=1S/C17H15ClN4O4S3/c1-26-11-5-3-2-4-10(11)21-14(23)9-27-17-20-8-12(16(19)22-17)29(24,25)15-7-6-13(18)28-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyVORUVPCCRXKJRK-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.35
Rot. Bonds7

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

2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 27451271) has the molecular formula C17H15ClN4O4S3 and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID27451271
Molecular FormulaC17H15ClN4O4S3
Molecular Weight470.99 g/mol
Exact Mass469.99
IUPAC Name2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1
InChIInChI=1S/C17H15ClN4O4S3/c1-26-11-5-3-2-4-10(11)21-14(23)9-27-17-20-8-12(16(19)22-17)29(24,25)15-7-6-13(18)28-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyVORUVPCCRXKJRK-UHFFFAOYSA-N
XLogP3.35
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.35
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-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 27451271) is 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1.
What is the InChIKey of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is VORUVPCCRXKJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S3/c1-26-11-5-3-2-4-10(11)21-14(23)9-27-17-20-8-12(16(19)22-17)29(24,25)15-7-6-13(18)28-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 470.99 g/mol, XLogP of 3.35, 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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 27451271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).