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

C20H25N3O3S — CID 90111655

IUPAC2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
SMILESO=S1(=O)CCCc2nc(C3CCCC3)nc(Nc3ccc(CCO)cc3)c21
InChIInChI=1S/C20H25N3O3S/c24-12-11-14-7-9-16(10-8-14)21-20-18-17(6-3-13-27(18,25)26)22-19(23-20)15-4-1-2-5-15/h7-10,15,24H,1-6,11-13H2,(H,21,22,23)
InChIKeyXFYNCKUMOMYJIB-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.13
Rot. Bonds5

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

2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol (PubChem CID 90111655) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
PubChem CID90111655
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
SMILESO=S1(=O)CCCc2nc(C3CCCC3)nc(Nc3ccc(CCO)cc3)c21
InChIInChI=1S/C20H25N3O3S/c24-12-11-14-7-9-16(10-8-14)21-20-18-17(6-3-13-27(18,25)26)22-19(23-20)15-4-1-2-5-15/h7-10,15,24H,1-6,11-13H2,(H,21,22,23)
InChIKeyXFYNCKUMOMYJIB-UHFFFAOYSA-N
XLogP3.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The IUPAC name of 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol (CID 90111655) is 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol is O=S1(=O)CCCc2nc(C3CCCC3)nc(Nc3ccc(CCO)cc3)c21.
What is the InChIKey of 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
The InChIKey is XFYNCKUMOMYJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-12-11-14-7-9-16(10-8-14)21-20-18-17(6-3-13-27(18,25)26)22-19(23-20)15-4-1-2-5-15/h7-10,15,24H,1-6,11-13H2,(H,21,22,23).
What are the key properties of 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol?
2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol has a molecular weight of 387.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol is sourced from PubChem (CID 90111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).