methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate

C20H19N5O4S — CID 135636402

IUPACmethyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2cc(=O)[nH]c3c2c(C)nn3C)nc2ccccc2c1=O
InChIInChI=1S/C20H19N5O4S/c1-11-17-12(8-15(26)22-18(17)24(2)23-11)10-30-20-21-14-7-5-4-6-13(14)19(28)25(20)9-16(27)29-3/h4-8H,9-10H2,1-3H3,(H,22,26)
InChIKeyRDTXZJWRKJFBLB-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate (PubChem CID 135636402) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
PubChem CID135636402
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Namemethyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2cc(=O)[nH]c3c2c(C)nn3C)nc2ccccc2c1=O
InChIInChI=1S/C20H19N5O4S/c1-11-17-12(8-15(26)22-18(17)24(2)23-11)10-30-20-21-14-7-5-4-6-13(14)19(28)25(20)9-16(27)29-3/h4-8H,9-10H2,1-3H3,(H,22,26)
InChIKeyRDTXZJWRKJFBLB-UHFFFAOYSA-N
XLogP1.75
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate (CID 135636402) is methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCc2cc(=O)[nH]c3c2c(C)nn3C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The InChIKey is RDTXZJWRKJFBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-11-17-12(8-15(26)22-18(17)24(2)23-11)10-30-20-21-14-7-5-4-6-13(14)19(28)25(20)9-16(27)29-3/h4-8H,9-10H2,1-3H3,(H,22,26).
What are the key properties of methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate has a molecular weight of 425.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1,3-dimethyl-6-oxo-7H-pyrazolo[5,4-b]pyridin-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 135636402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).