phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate

C20H16N2O4S2 — CID 24526106

IUPACphenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate
SMILESO=c1c2c(-c3ccccc3)csc2ncn1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H16N2O4S2/c23-20-18-17(15-7-3-1-4-8-15)13-27-19(18)21-14-22(20)11-12-28(24,25)26-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChIKeyFIWCWUYOLOHOIB-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.53
Rot. Bonds6

About phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate

phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate (PubChem CID 24526106) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate
PubChem CID24526106
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Namephenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate
SMILESO=c1c2c(-c3ccccc3)csc2ncn1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H16N2O4S2/c23-20-18-17(15-7-3-1-4-8-15)13-27-19(18)21-14-22(20)11-12-28(24,25)26-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChIKeyFIWCWUYOLOHOIB-UHFFFAOYSA-N
XLogP3.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenoxyphenyl)acetamide
CID 30760368
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9353564
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
5-(4-ethoxyphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708384
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
6-amino-1,3-dimethyl-5-[2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]pyrimidine-2,4-dione
CID 24564828

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate?
The IUPAC name of phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate (CID 24526106) is phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate.
What is the SMILES notation for phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate?
The canonical SMILES for phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate is O=c1c2c(-c3ccccc3)csc2ncn1CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate?
The InChIKey is FIWCWUYOLOHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c23-20-18-17(15-7-3-1-4-8-15)13-27-19(18)21-14-22(20)11-12-28(24,25)26-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2.
What are the key properties of phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate?
phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate has a molecular weight of 412.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate is sourced from PubChem (CID 24526106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).