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

C22H21N3O4S — CID 135477055

IUPAC2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c1OC
InChIInChI=1S/C22H21N3O4S/c1-28-16-10-6-9-14(19(16)29-2)15-11-17(26)23-20-18(15)21(27)25-22(24-20)30-12-13-7-4-3-5-8-13/h3-10,15H,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLIPSPIJPVRFVNQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.55
Rot. Bonds6

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

2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135477055) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135477055
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c1OC
InChIInChI=1S/C22H21N3O4S/c1-28-16-10-6-9-14(19(16)29-2)15-11-17(26)23-20-18(15)21(27)25-22(24-20)30-12-13-7-4-3-5-8-13/h3-10,15H,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLIPSPIJPVRFVNQ-UHFFFAOYSA-N
XLogP3.55
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880399
2-benzylsulfanyl-5-(2,4-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477135
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
(5S)-5-(2,3-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880485
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752007
(5R)-5-(2,3-dimethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135557216
5-(2-ethoxy-3-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969347
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
(5S)-5-(3-methoxy-2-propoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751873
5-(2-ethoxy-3-methoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969433

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135477055) is 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cccc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)c1OC.
What is the InChIKey of 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LIPSPIJPVRFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-16-10-6-9-14(19(16)29-2)15-11-17(26)23-20-18(15)21(27)25-22(24-20)30-12-13-7-4-3-5-8-13/h3-10,15H,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 423.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135477055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).