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

C22H20ClN3O3S — CID 135969422

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cccc(C2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H20ClN3O3S/c1-2-29-16-5-3-4-14(10-16)17-11-18(27)24-20-19(17)21(28)26-22(25-20)30-12-13-6-8-15(23)9-7-13/h3-10,17H,2,11-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyXHSNGCHBGJIGJK-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.59
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969422) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969422
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cccc(C2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)c1
InChIInChI=1S/C22H20ClN3O3S/c1-2-29-16-5-3-4-14(10-16)17-11-18(27)24-20-19(17)21(28)26-22(25-20)30-12-13-6-8-15(23)9-7-13/h3-10,17H,2,11-12H2,1H3,(H2,24,25,26,27,28)
InChIKeyXHSNGCHBGJIGJK-UHFFFAOYSA-N
XLogP4.59
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-naphthalen-2-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621156
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
(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-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
5-(3-chlorophenyl)-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477013
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909929
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
5-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621100
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080476

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969422) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cccc(C2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XHSNGCHBGJIGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-2-29-16-5-3-4-14(10-16)17-11-18(27)24-20-19(17)21(28)26-22(25-20)30-12-13-6-8-15(23)9-7-13/h3-10,17H,2,11-12H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 441.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).