(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C23H22ClN3O4S — CID 136751950

IUPAC(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)ccc1OC
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-18-10-13(8-9-17(18)30-2)15-11-19(28)25-21-20(15)22(29)27-23(26-21)32-12-14-6-4-5-7-16(14)24/h4-10,15H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t15-/m1/s1
InChIKeyIXEZCDJIAAYDBI-OAHLLOKOSA-N
MW471.97 g/mol
LogP4.60
Rot. Bonds7

About (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751950) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136751950
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)ccc1OC
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-18-10-13(8-9-17(18)30-2)15-11-19(28)25-21-20(15)22(29)27-23(26-21)32-12-14-6-4-5-7-16(14)24/h4-10,15H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t15-/m1/s1
InChIKeyIXEZCDJIAAYDBI-OAHLLOKOSA-N
XLogP4.60
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-diethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969332
5-(3-ethoxy-4-methoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969472
5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477173
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
(5S)-5-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843122
(5S)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752031
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
5-(4-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969158
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039188
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

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751950) is (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)ccc1OC.
What is the InChIKey of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is IXEZCDJIAAYDBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-31-18-10-13(8-9-17(18)30-2)15-11-19(28)25-21-20(15)22(29)27-23(26-21)32-12-14-6-4-5-7-16(14)24/h4-10,15H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t15-/m1/s1.
What are the key properties of (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 471.97 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).