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

C26H26N4O3S3 — CID 98096804

IUPACN-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C26H26N4O3S3/c1-18-7-5-6-14-30(18)36(32,33)21-12-10-20(11-13-21)29-23(31)16-35-26-24-22(19-8-3-2-4-9-19)15-34-25(24)27-17-28-26/h2-4,8-13,15,17-18H,5-7,14,16H2,1H3,(H,29,31)/t18-/m0/s1
InChIKeyUMAFBQNBQKSHEE-SFHVURJKSA-N
MW538.72 g/mol
LogP5.65
Rot. Bonds7

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

N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 98096804) has the molecular formula C26H26N4O3S3 and a molecular weight of 538.72 g/mol. Its IUPAC name is N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID98096804
Molecular FormulaC26H26N4O3S3
Molecular Weight538.72 g/mol
Exact Mass538.12
IUPAC NameN-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C26H26N4O3S3/c1-18-7-5-6-14-30(18)36(32,33)21-12-10-20(11-13-21)29-23(31)16-35-26-24-22(19-8-3-2-4-9-19)15-34-25(24)27-17-28-26/h2-4,8-13,15,17-18H,5-7,14,16H2,1H3,(H,29,31)/t18-/m0/s1
InChIKeyUMAFBQNBQKSHEE-SFHVURJKSA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3189798
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
N-(3-acetamidophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1173295
N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 126419358
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
N-[4-(dimethylamino)phenyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 2218750
2-(3,8-dimethylquinolin-2-yl)sulfanyl-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1176111
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3495979
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140841
2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4791260
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 98096804) is N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is UMAFBQNBQKSHEE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N4O3S3/c1-18-7-5-6-14-30(18)36(32,33)21-12-10-20(11-13-21)29-23(31)16-35-26-24-22(19-8-3-2-4-9-19)15-34-25(24)27-17-28-26/h2-4,8-13,15,17-18H,5-7,14,16H2,1H3,(H,29,31)/t18-/m0/s1.
What are the key properties of N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[4-[(2S)-2-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 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 98096804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).