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

C20H15BrFN3O2S — CID 136751808

IUPAC(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2ccc(F)c(Br)c2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H15BrFN3O2S/c21-14-8-12(6-7-15(14)22)13-9-16(26)23-18-17(13)19(27)25-20(24-18)28-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyZHMKMMBRSWGQFO-ZDUSSCGKSA-N
MW460.33 g/mol
LogP4.44
Rot. Bonds4

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

(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751808) has the molecular formula C20H15BrFN3O2S and a molecular weight of 460.33 g/mol. Its IUPAC name is (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136751808
Molecular FormulaC20H15BrFN3O2S
Molecular Weight460.33 g/mol
Exact Mass459.01
IUPAC Name(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2ccc(F)c(Br)c2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H15BrFN3O2S/c21-14-8-12(6-7-15(14)22)13-9-16(26)23-18-17(13)19(27)25-20(24-18)28-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyZHMKMMBRSWGQFO-ZDUSSCGKSA-N
XLogP4.44
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751920
2-[(4-chlorophenyl)methylsulfanyl]-5-naphthalen-2-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621156
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751812
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,5-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910116
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
(5R)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dihydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909912

Frequently Asked Questions

What is the IUPAC name of (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751808) is (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1C[C@@H](c2ccc(F)c(Br)c2)c2c(nc(SCc3ccccc3)[nH]c2=O)N1.
What is the InChIKey of (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZHMKMMBRSWGQFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15BrFN3O2S/c21-14-8-12(6-7-15(14)22)13-9-16(26)23-18-17(13)19(27)25-20(24-18)28-10-11-4-2-1-3-5-11/h1-8,13H,9-10H2,(H2,23,24,25,26,27)/t13-/m0/s1.
What are the key properties of (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 460.33 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).