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

C23H22ClN3O4S — CID 136843118

IUPAC(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-17-8-7-14(10-18(17)30-2)16-11-19(28)25-21-20(16)22(29)27-23(26-21)32-12-13-5-4-6-15(24)9-13/h4-10,16H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyJGWUSFZTDBOPBJ-INIZCTEOSA-N
MW471.97 g/mol
LogP4.60
Rot. Bonds7

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

(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136843118) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136843118
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1OC
InChIInChI=1S/C23H22ClN3O4S/c1-3-31-17-8-7-14(10-18(17)30-2)16-11-19(28)25-21-20(16)22(29)27-23(26-21)32-12-13-5-4-6-15(24)9-13/h4-10,16H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyJGWUSFZTDBOPBJ-INIZCTEOSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
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-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621233
(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-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751950
2-benzylsulfanyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969318
(5R)-5-(3-methoxy-4-prop-2-ynoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751859
(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135873571

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136843118) is (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1OC.
What is the InChIKey of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JGWUSFZTDBOPBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-31-17-8-7-14(10-18(17)30-2)16-11-19(28)25-21-20(16)22(29)27-23(26-21)32-12-13-5-4-6-15(24)9-13/h4-10,16H,3,11-12H2,1-2H3,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-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 (5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136843118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).