2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide

C18H18N4O4S3 — CID 50769795

IUPAC2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1
InChIInChI=1S/C18H18N4O4S3/c1-26-13-5-2-4-12(8-13)9-20-15(23)11-28-18-21-10-14(17(19)22-18)29(24,25)16-6-3-7-27-16/h2-8,10H,9,11H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyRDNMMFDIGZMTKH-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.37
Rot. Bonds8

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

2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 50769795) 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-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID50769795
Molecular FormulaC18H18N4O4S3
Molecular Weight450.57 g/mol
Exact Mass450.05
IUPAC Name2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1
InChIInChI=1S/C18H18N4O4S3/c1-26-13-5-2-4-12(8-13)9-20-15(23)11-28-18-21-10-14(17(19)22-18)29(24,25)16-6-3-7-27-16/h2-8,10H,9,11H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyRDNMMFDIGZMTKH-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 27372527
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 27372796
2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide
CID 27558383
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 27372536
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 50769858
N-[(3-methoxyphenyl)methyl]-2-thiophen-2-ylsulfonylacetamide
CID 42100153
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 16832896
2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 50799268
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 7692216
2-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074647
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 16832910
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide (CID 50769795) is 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1.
What is the InChIKey of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is RDNMMFDIGZMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S3/c1-26-13-5-2-4-12(8-13)9-20-15(23)11-28-18-21-10-14(17(19)22-18)29(24,25)16-6-3-7-27-16/h2-8,10H,9,11H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide?
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 450.57 g/mol, XLogP of 2.37, 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-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 50769795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).