(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

C22H22N4O4S — CID 46853735

IUPAC(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C22H22N4O4S/c1-4-14(10-18(27)28)26-21(29)20-16(6-5-7-23-20)25(22(26)30)11-15-19-13(3)8-12(2)9-17(19)31-24-15/h5-9,14H,4,10-11H2,1-3H3,(H,27,28)/t14-/m1/s1
InChIKeyVKQSKVFPXNALOD-CQSZACIVSA-N
MW438.51 g/mol
LogP3.26
Rot. Bonds6

About (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 46853735) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID46853735
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C22H22N4O4S/c1-4-14(10-18(27)28)26-21(29)20-16(6-5-7-23-20)25(22(26)30)11-15-19-13(3)8-12(2)9-17(19)31-24-15/h5-9,14H,4,10-11H2,1-3H3,(H,27,28)/t14-/m1/s1
InChIKeyVKQSKVFPXNALOD-CQSZACIVSA-N
XLogP3.26
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 46853735) is (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O.
What is the InChIKey of (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is VKQSKVFPXNALOD-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-14(10-18(27)28)26-21(29)20-16(6-5-7-23-20)25(22(26)30)11-15-19-13(3)8-12(2)9-17(19)31-24-15/h5-9,14H,4,10-11H2,1-3H3,(H,27,28)/t14-/m1/s1.
What are the key properties of (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
(3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 438.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[(4,6-dimethyl-1,2-benzothiazol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 46853735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).