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

C23H22FN3O5S — CID 135880515

IUPAC(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H22FN3O5S/c1-30-16-8-13(9-17(31-2)20(16)32-3)15-10-18(28)25-21-19(15)22(29)27-23(26-21)33-11-12-5-4-6-14(24)7-12/h4-9,15H,10-11H2,1-3H3,(H2,25,26,27,28,29)/t15-/m0/s1
InChIKeyDBLJSUQWOTXDSW-HNNXBMFYSA-N
MW471.51 g/mol
LogP3.70
Rot. Bonds7

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

(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135880515) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135880515
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C23H22FN3O5S/c1-30-16-8-13(9-17(31-2)20(16)32-3)15-10-18(28)25-21-19(15)22(29)27-23(26-21)33-11-12-5-4-6-14(24)7-12/h4-9,15H,10-11H2,1-3H3,(H2,25,26,27,28,29)/t15-/m0/s1
InChIKeyDBLJSUQWOTXDSW-HNNXBMFYSA-N
XLogP3.70
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
2-ethylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135413748
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
(5S)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
5-(2,6-dichlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620779
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135880515) is (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DBLJSUQWOTXDSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-30-16-8-13(9-17(31-2)20(16)32-3)15-10-18(28)25-21-19(15)22(29)27-23(26-21)33-11-12-5-4-6-14(24)7-12/h4-9,15H,10-11H2,1-3H3,(H2,25,26,27,28,29)/t15-/m0/s1.
What are the key properties of (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 471.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135880515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).