2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide

C17H15ClN4O4S3 — CID 27372521

IUPAC2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1Cl
InChIInChI=1S/C17H15ClN4O4S3/c1-26-12-5-4-10(7-11(12)18)21-14(23)9-28-17-20-8-13(16(19)22-17)29(24,25)15-3-2-6-27-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyRBZPWQWBENDKGF-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.35
Rot. Bonds7

About 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide

2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 27372521) has the molecular formula C17H15ClN4O4S3 and a molecular weight of 470.99 g/mol. Its IUPAC name is 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID27372521
Molecular FormulaC17H15ClN4O4S3
Molecular Weight470.99 g/mol
Exact Mass469.99
IUPAC Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1Cl
InChIInChI=1S/C17H15ClN4O4S3/c1-26-12-5-4-10(7-11(12)18)21-14(23)9-28-17-20-8-13(16(19)22-17)29(24,25)15-3-2-6-27-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyRBZPWQWBENDKGF-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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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152397
2-{[4-amino-5-(thiophene-2-sulfonyl)pyrimidin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 27372502
2-{[4-amino-5-(thiophene-2-sulfonyl)pyrimidin-2-yl]sulfanyl}-N-(5-chloro-2-methoxyphenyl)acetamide
CID 27372524
2-({4-amino-5-[(5-chlorothiophen-2-yl)sulfonyl]pyrimidin-2-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 27451271
2-({4-amino-5-[(5-chlorothiophen-2-yl)sulfonyl]pyrimidin-2-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 27652914
2-((4-amino-5-(thiophen-2-ylsulfonyl)pyrimidin-2-yl)thio)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 49658088
N-(3-chloro-4-methoxyphenyl)-2-((6-methyl-2-(pyrazin-2-yl)pyrimidin-4-yl)thio)acetamide
CID 49662121
N-(3-chloro-4-methoxyphenyl)-2-((4-(pyrrolidin-1-yl)pyrimidin-2-yl)thio)acetamide
CID 49663281
2-(3-chloro-4-methoxy-N-(2-pyrimidin-2-ylsulfanylacetyl)anilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 49766533
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-one
CID 130378460
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-one
CID 130378461
6-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2-methyl-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-one
CID 130378472

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide (CID 27372521) is 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1Cl.
What is the InChIKey of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is RBZPWQWBENDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S3/c1-26-12-5-4-10(7-11(12)18)21-14(23)9-28-17-20-8-13(16(19)22-17)29(24,25)15-3-2-6-27-15/h2-8H,9H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide?
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-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-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 27372521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).