2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide

C21H19N5O4S2 — CID 3630646

IUPAC2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H19N5O4S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-31-14)32-11-15(27)22-12-7-4-5-8-13(12)30-3/h4-10H,11H2,1-3H3,(H,22,27)
InChIKeyPYLHNVJBFIDLSJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.50
Rot. Bonds6

About 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide

2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 3630646) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID3630646
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H19N5O4S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-31-14)32-11-15(27)22-12-7-4-5-8-13(12)30-3/h4-10H,11H2,1-3H3,(H,22,27)
InChIKeyPYLHNVJBFIDLSJ-UHFFFAOYSA-N
XLogP2.50
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (CID 3630646) is 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is PYLHNVJBFIDLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-25-18-16(20(28)26(2)21(25)29)19(24-17(23-18)14-9-6-10-31-14)32-11-15(27)22-12-7-4-5-8-13(12)30-3/h4-10H,11H2,1-3H3,(H,22,27).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 469.55 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3630646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).