N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

C20H17N3O4S3 — CID 55613603

IUPACN-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C20H17N3O4S3/c1-2-30(26,27)16-8-4-3-6-14(16)22-17(24)10-23-12-21-19-18(20(23)25)13(11-29-19)15-7-5-9-28-15/h3-9,11-12H,2,10H2,1H3,(H,22,24)
InChIKeyBXCMPOGCZMKKMB-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.62
Rot. Bonds6

About N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 55613603) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID55613603
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC NameN-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C20H17N3O4S3/c1-2-30(26,27)16-8-4-3-6-14(16)22-17(24)10-23-12-21-19-18(20(23)25)13(11-29-19)15-7-5-9-28-15/h3-9,11-12H,2,10H2,1H3,(H,22,24)
InChIKeyBXCMPOGCZMKKMB-UHFFFAOYSA-N
XLogP3.62
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30266765
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
N-(2-ethylsulfonylphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55613215
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(phenylcarbamoyl)acetamide
CID 53497696
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 52719526
2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-propylacetamide
CID 18162794
N-(4-amino-3,5-dichlorophenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55450729
N-(3-ethylpent-1-yn-3-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18165924
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119605497
N-(3-aminopropyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 119404828

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 55613603) is N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is CCS(=O)(=O)c1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O.
What is the InChIKey of N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is BXCMPOGCZMKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-2-30(26,27)16-8-4-3-6-14(16)22-17(24)10-23-12-21-19-18(20(23)25)13(11-29-19)15-7-5-9-28-15/h3-9,11-12H,2,10H2,1H3,(H,22,24).
What are the key properties of N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylphenyl)-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 55613603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).