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

C23H22ClN3O3S — CID 135969381

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccccc1C1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21
InChIInChI=1S/C23H22ClN3O3S/c1-2-11-30-18-10-6-4-8-15(18)16-12-19(28)25-21-20(16)22(29)27-23(26-21)31-13-14-7-3-5-9-17(14)24/h3-10,16H,2,11-13H2,1H3,(H2,25,26,27,28,29)
InChIKeyGAUNOKAUURSLJT-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.98
Rot. Bonds7

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

2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969381) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969381
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCCOc1ccccc1C1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21
InChIInChI=1S/C23H22ClN3O3S/c1-2-11-30-18-10-6-4-8-15(18)16-12-19(28)25-21-20(16)22(29)27-23(26-21)31-13-14-7-3-5-9-17(14)24/h3-10,16H,2,11-13H2,1H3,(H2,25,26,27,28,29)
InChIKeyGAUNOKAUURSLJT-UHFFFAOYSA-N
XLogP4.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-(2-butoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751831
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
5-(2-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969432
5-(2-propoxyphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969496
(5R)-2-prop-2-enylsulfanyl-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752136
(5R)-2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxy-2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752044
5-(2-butoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969364
5-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621107
(5S)-5-(2-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557110
(5R)-2-[(2-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751950
5-(2-butoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969482
(5S)-5-(2-ethoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557201

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969381) is 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCCOc1ccccc1C1CC(=O)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c21.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GAUNOKAUURSLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-2-11-30-18-10-6-4-8-15(18)16-12-19(28)25-21-20(16)22(29)27-23(26-21)31-13-14-7-3-5-9-17(14)24/h3-10,16H,2,11-13H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 455.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-(2-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).