2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide

C23H21FN4O5S — CID 135969298

IUPAC2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1OCC(N)=O
InChIInChI=1S/C23H21FN4O5S/c1-32-17-8-13(4-7-16(17)33-10-18(25)29)15-9-19(30)26-21-20(15)22(31)28-23(27-21)34-11-12-2-5-14(24)6-3-12/h2-8,15H,9-11H2,1H3,(H2,25,29)(H2,26,27,28,30,31)
InChIKeyXZRSBVYKVRUKNJ-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide

2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide (PubChem CID 135969298) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
PubChem CID135969298
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC Name2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1OCC(N)=O
InChIInChI=1S/C23H21FN4O5S/c1-32-17-8-13(4-7-16(17)33-10-18(25)29)15-9-19(30)26-21-20(15)22(31)28-23(27-21)34-11-12-2-5-14(24)6-3-12/h2-8,15H,9-11H2,1H3,(H2,25,29)(H2,26,27,28,30,31)
InChIKeyXZRSBVYKVRUKNJ-UHFFFAOYSA-N
XLogP2.55
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide with MolForge

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Related Compounds

(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-prop-2-enoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969447
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
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)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969182
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969361
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969318
5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 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) is 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide is COc1cc(C2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is XZRSBVYKVRUKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-32-17-8-13(4-7-16(17)33-10-18(25)29)15-9-19(30)26-21-20(15)22(31)28-23(27-21)34-11-12-2-5-14(24)6-3-12/h2-8,15H,9-11H2,1H3,(H2,25,29)(H2,26,27,28,30,31).
What are the key properties of 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide?
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 484.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 135969298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).