(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C24H24FN3O4S — CID 136752031

IUPAC(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H24FN3O4S/c1-3-10-32-18-9-8-14(11-19(18)31-2)16-12-20(29)26-22-21(16)23(30)28-24(27-22)33-13-15-6-4-5-7-17(15)25/h4-9,11,16H,3,10,12-13H2,1-2H3,(H2,26,27,28,29,30)/t16-/m0/s1
InChIKeyALJGVHDJQZNYSU-INIZCTEOSA-N
MW469.54 g/mol
LogP4.47
Rot. Bonds8

About (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136752031) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136752031
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C24H24FN3O4S/c1-3-10-32-18-9-8-14(11-19(18)31-2)16-12-20(29)26-22-21(16)23(30)28-24(27-22)33-13-15-6-4-5-7-17(15)25/h4-9,11,16H,3,10,12-13H2,1-2H3,(H2,26,27,28,29,30)/t16-/m0/s1
InChIKeyALJGVHDJQZNYSU-INIZCTEOSA-N
XLogP4.47
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477173
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969446
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969432
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751950
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080488
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
5-(2-ethoxy-3-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969433

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136752031) is (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC.
What is the InChIKey of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ALJGVHDJQZNYSU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-3-10-32-18-9-8-14(11-19(18)31-2)16-12-20(29)26-22-21(16)23(30)28-24(27-22)33-13-15-6-4-5-7-17(15)25/h4-9,11,16H,3,10,12-13H2,1-2H3,(H2,26,27,28,29,30)/t16-/m0/s1.
What are the key properties of (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 469.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136752031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).