2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide

C20H20N4O5S — CID 135969237

IUPAC2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2
InChIInChI=1S/C20H20N4O5S/c1-3-7-30-20-23-18-17(19(27)24-20)12(9-16(26)22-18)11-5-6-13(29-10-15(21)25)14(8-11)28-4-2/h1,5-6,8,12H,4,7,9-10H2,2H3,(H2,21,25)(H2,22,23,24,26,27)
InChIKeyOBDMUZFPMKWFKX-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.23
Rot. Bonds8

About 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide

2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide (PubChem CID 135969237) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
PubChem CID135969237
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide
SMILESC#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2
InChIInChI=1S/C20H20N4O5S/c1-3-7-30-20-23-18-17(19(27)24-20)12(9-16(26)22-18)11-5-6-13(29-10-15(21)25)14(8-11)28-4-2/h1,5-6,8,12H,4,7,9-10H2,2H3,(H2,21,25)(H2,22,23,24,26,27)
InChIKeyOBDMUZFPMKWFKX-UHFFFAOYSA-N
XLogP1.23
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[2-[(4-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969239
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
CID 135969298
2-[2-methoxy-4-[2-[(2-methylphenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
CID 135969297
(5S)-5-(3,4-dihydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909899
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136833938
5-(4-methylphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621040
(5R)-5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910046
5-(4-butoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969230
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751950
5-(3-hydroxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969167

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide (CID 135969237) is 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide is C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2.
What is the InChIKey of 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
The InChIKey is OBDMUZFPMKWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-3-7-30-20-23-18-17(19(27)24-20)12(9-16(26)22-18)11-5-6-13(29-10-15(21)25)14(8-11)28-4-2/h1,5-6,8,12H,4,7,9-10H2,2H3,(H2,21,25)(H2,22,23,24,26,27).
What are the key properties of 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide?
2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide has a molecular weight of 428.47 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,7-dioxo-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl)-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 135969237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).