2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide

C22H20N4O4S — CID 16841949

IUPAC2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21
InChIInChI=1S/C22H20N4O4S/c1-2-30-18-10-4-3-8-16(18)24-19(27)14-25-17-9-5-11-23-20(17)21(28)26(22(25)29)13-15-7-6-12-31-15/h3-12H,2,13-14H2,1H3,(H,24,27)
InChIKeyQCRKXNORZWNMSB-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.71
Rot. Bonds7

About 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide

2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 16841949) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID16841949
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21
InChIInChI=1S/C22H20N4O4S/c1-2-30-18-10-4-3-8-16(18)24-19(27)14-25-17-9-5-11-23-20(17)21(28)26(22(25)29)13-15-7-6-12-31-15/h3-12H,2,13-14H2,1H3,(H,24,27)
InChIKeyQCRKXNORZWNMSB-UHFFFAOYSA-N
XLogP2.71
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 142566976
CID 142566976
CID 16010585
CID 16010585
CID 22518595
CID 22518595
CID 16194545
CID 16194545
CID 59471844
CID 59471844
CID 16010605
CID 16010605
CID 16841992
CID 16841992
CID 9935450
CID 9935450
CID 22614803
CID 22614803
CID 22614815
CID 22614815
CID 2135640
CID 2135640
CID 16841946
CID 16841946

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide (CID 16841949) is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21.
What is the InChIKey of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is QCRKXNORZWNMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-2-30-18-10-4-3-8-16(18)24-19(27)14-25-17-9-5-11-23-20(17)21(28)26(22(25)29)13-15-7-6-12-31-15/h3-12H,2,13-14H2,1H3,(H,24,27).
What are the key properties of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide?
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 2.71, 7 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-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 16841949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).