N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C26H26N4O3S3 — CID 3189798

IUPACN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)cc2)CC1
InChIInChI=1S/C26H26N4O3S3/c1-18-11-13-30(14-12-18)36(32,33)21-9-7-20(8-10-21)29-23(31)16-35-26-24-22(19-5-3-2-4-6-19)15-34-25(24)27-17-28-26/h2-10,15,17-18H,11-14,16H2,1H3,(H,29,31)
InChIKeyUKADRBHAHQZCJR-UHFFFAOYSA-N
MW538.72 g/mol
LogP5.51
Rot. Bonds7

About N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3189798) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3189798
Molecular FormulaC26H26N4O3S3
Molecular Weight538.72 g/mol
Exact Mass538.12
IUPAC NameN-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)cc2)CC1
InChIInChI=1S/C26H26N4O3S3/c1-18-11-13-30(14-12-18)36(32,33)21-9-7-20(8-10-21)29-23(31)16-35-26-24-22(19-5-3-2-4-6-19)15-34-25(24)27-17-28-26/h2-10,15,17-18H,11-14,16H2,1H3,(H,29,31)
InChIKeyUKADRBHAHQZCJR-UHFFFAOYSA-N
XLogP5.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 98096804
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3495979
N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
methyl 2-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1156706
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2558618
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
N-(2-methylphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 8714061
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 28526981
2-(4-fluorophenyl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 9492775

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 3189798) is N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4scc(-c5ccccc5)c34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is UKADRBHAHQZCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-18-11-13-30(14-12-18)36(32,33)21-9-7-20(8-10-21)29-23(31)16-35-26-24-22(19-5-3-2-4-6-19)15-34-25(24)27-17-28-26/h2-10,15,17-18H,11-14,16H2,1H3,(H,29,31).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 538.72 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3189798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).