2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C22H21N3O4S — CID 135546797

IUPAC2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H21N3O4S/c1-2-29-17-10-14(8-9-16(17)26)15-11-18(27)23-20-19(15)21(28)25-22(24-20)30-12-13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H2,23,24,25,27,28)
InChIKeyHIOZZIHHZYHTFN-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.64
Rot. Bonds6

About 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135546797) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135546797
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C22H21N3O4S/c1-2-29-17-10-14(8-9-16(17)26)15-11-18(27)23-20-19(15)21(28)25-22(24-20)30-12-13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H2,23,24,25,27,28)
InChIKeyHIOZZIHHZYHTFN-UHFFFAOYSA-N
XLogP3.64
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
5-(4-Ethoxy-3-methoxyphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546793
6-hydroxy-5-{(3-hydroxy-4-methoxyphenyl)[4-hydroxy-1-methyl-6-oxo-2-(propylsulfanyl)-1,6-dihydro-5-pyrimidinyl]methyl}-3-methyl-2-(propylsulfanyl)-4(3H)-pyrimidinone
CID 135488487
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
5-(3-Ethoxy-4-hydroxyphenyl)-2-(propylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546796
5-{(3-ethoxy-4-hydroxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 5176732
5-(4-Ethoxy-3-methoxyphenyl)-1-methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014769
2-{[(3-Chlorophenyl)methyl]sulfanyl}-5-(3-ethoxy-4-hydroxyphenyl)-1-methyl-1H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 16014773

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135546797) is 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HIOZZIHHZYHTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-29-17-10-14(8-9-16(17)26)15-11-18(27)23-20-19(15)21(28)25-22(24-20)30-12-13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H2,23,24,25,27,28).
What are the key properties of 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 423.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(3-ethoxy-4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135546797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).