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

C25H27N3O4S — CID 136751873

IUPAC(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(C)c3)[nH]c(=O)c21
InChIInChI=1S/C25H27N3O4S/c1-4-11-32-22-17(9-6-10-19(22)31-3)18-13-20(29)26-23-21(18)24(30)28-25(27-23)33-14-16-8-5-7-15(2)12-16/h5-10,12,18H,4,11,13-14H2,1-3H3,(H2,26,27,28,29,30)/t18-/m0/s1
InChIKeyUKVSFPNBKHLFDB-SFHVURJKSA-N
MW465.58 g/mol
LogP4.64
Rot. Bonds8

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

(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751873) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136751873
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(C)c3)[nH]c(=O)c21
InChIInChI=1S/C25H27N3O4S/c1-4-11-32-22-17(9-6-10-19(22)31-3)18-13-20(29)26-23-21(18)24(30)28-25(27-23)33-14-16-8-5-7-15(2)12-16/h5-10,12,18H,4,11,13-14H2,1-3H3,(H2,26,27,28,29,30)/t18-/m0/s1
InChIKeyUKVSFPNBKHLFDB-SFHVURJKSA-N
XLogP4.64
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969347
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752115
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880414
(5R)-5-(2,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880456
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
(5R)-5-(3-methoxy-2-propoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752144
(5R)-2-[(3-methylphenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136910026
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477055
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-[(4-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752007
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751873) is (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(C)c3)[nH]c(=O)c21.
What is the InChIKey of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is UKVSFPNBKHLFDB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-11-32-22-17(9-6-10-19(22)31-3)18-13-20(29)26-23-21(18)24(30)28-25(27-23)33-14-16-8-5-7-15(2)12-16/h5-10,12,18H,4,11,13-14H2,1-3H3,(H2,26,27,28,29,30)/t18-/m0/s1.
What are the key properties of (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 465.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).