methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate

C23H24N4O4S — CID 67503561

IUPACmethyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate
SMILESCC[C@@H](CC(=O)OC)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4S/c1-5-15(11-19(28)31-4)27-22(29)21-17(7-6-8-24-21)26(23(27)30)12-16-20-14(3)9-13(2)10-18(20)32-25-16/h6-10,15H,5,11-12H2,1-4H3/t15-/m0/s1
InChIKeyPDZBCZNFKTXRLL-HNNXBMFYSA-N
MW452.54 g/mol
LogP3.35
Rot. Bonds6

About methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate

methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate (PubChem CID 67503561) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate
PubChem CID67503561
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Namemethyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate
SMILESCC[C@@H](CC(=O)OC)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4S/c1-5-15(11-19(28)31-4)27-22(29)21-17(7-6-8-24-21)26(23(27)30)12-16-20-14(3)9-13(2)10-18(20)32-25-16/h6-10,15H,5,11-12H2,1-4H3/t15-/m0/s1
InChIKeyPDZBCZNFKTXRLL-HNNXBMFYSA-N
XLogP3.35
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate?
The IUPAC name of methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate (CID 67503561) is methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate.
What is the SMILES notation for methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate?
The canonical SMILES for methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate is CC[C@@H](CC(=O)OC)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O.
What is the InChIKey of methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate?
The InChIKey is PDZBCZNFKTXRLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-15(11-19(28)31-4)27-22(29)21-17(7-6-8-24-21)26(23(27)30)12-16-20-14(3)9-13(2)10-18(20)32-25-16/h6-10,15H,5,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate?
methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate has a molecular weight of 452.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoate is sourced from PubChem (CID 67503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).