ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate

C23H23N3O4S — CID 71625094

IUPACethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-30-20(27)15-16-10-12-18(13-11-16)24-23-21-19(9-6-14-31(21,28)29)25-22(26-23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,24,25,26)
InChIKeyAXZTZBFOJYEGMN-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate

ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (PubChem CID 71625094) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
PubChem CID71625094
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Nameethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C23H23N3O4S/c1-2-30-20(27)15-16-10-12-18(13-11-16)24-23-21-19(9-6-14-31(21,28)29)25-22(26-23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,24,25,26)
InChIKeyAXZTZBFOJYEGMN-UHFFFAOYSA-N
XLogP3.71
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate (CID 71625094) is ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
The InChIKey is AXZTZBFOJYEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-2-30-20(27)15-16-10-12-18(13-11-16)24-23-21-19(9-6-14-31(21,28)29)25-22(26-23)17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14-15H2,1H3,(H,24,25,26).
What are the key properties of ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate?
ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate has a molecular weight of 437.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate is sourced from PubChem (CID 71625094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).