2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide

C25H20N4O4S — CID 2135640

IUPAC2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21
InChIInChI=1S/C25H20N4O4S/c1-33-19-11-4-3-10-18(19)27-21(30)15-28-22-17-9-2-5-12-20(17)34-23(22)24(31)29(25(28)32)14-16-8-6-7-13-26-16/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyGMFDDASLLJLWKQ-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.47
Rot. Bonds6

About 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide

2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2135640) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID2135640
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21
InChIInChI=1S/C25H20N4O4S/c1-33-19-11-4-3-10-18(19)27-21(30)15-28-22-17-9-2-5-12-20(17)34-23(22)24(31)29(25(28)32)14-16-8-6-7-13-26-16/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyGMFDDASLLJLWKQ-UHFFFAOYSA-N
XLogP3.47
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 2135640) is 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21.
What is the InChIKey of 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is GMFDDASLLJLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-33-19-11-4-3-10-18(19)27-21(30)15-28-22-17-9-2-5-12-20(17)34-23(22)24(31)29(25(28)32)14-16-8-6-7-13-26-16/h2-13H,14-15H2,1H3,(H,27,30).
What are the key properties of 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 472.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(pyridin-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2135640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).