(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

C15H17ClN4OS — CID 138964355

IUPAC(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1Cc1cc(C)cs1
InChIInChI=1S/C15H17ClN4OS/c1-4-11-14(21)19(3)12-6-17-15(16)18-13(12)20(11)7-10-5-9(2)8-22-10/h5-6,8,11H,4,7H2,1-3H3/t11-/m1/s1
InChIKeyGYGBJQTUGIMSIY-LLVKDONJSA-N
MW336.85 g/mol
LogP3.26
Rot. Bonds3

About (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (PubChem CID 138964355) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
PubChem CID138964355
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1Cc1cc(C)cs1
InChIInChI=1S/C15H17ClN4OS/c1-4-11-14(21)19(3)12-6-17-15(16)18-13(12)20(11)7-10-5-9(2)8-22-10/h5-6,8,11H,4,7H2,1-3H3/t11-/m1/s1
InChIKeyGYGBJQTUGIMSIY-LLVKDONJSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (CID 138964355) is (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1Cc1cc(C)cs1.
What is the InChIKey of (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The InChIKey is GYGBJQTUGIMSIY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-4-11-14(21)19(3)12-6-17-15(16)18-13(12)20(11)7-10-5-9(2)8-22-10/h5-6,8,11H,4,7H2,1-3H3/t11-/m1/s1.
What are the key properties of (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
(7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one has a molecular weight of 336.85 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is sourced from PubChem (CID 138964355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).