3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid

C24H25N3O3S — CID 126618661

IUPAC3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCSc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CCC(=O)O)C4)cc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-31-21-8-2-17(3-9-21)16-30-20-6-4-18(5-7-20)24-25-14-19-15-27(13-11-23(28)29)12-10-22(19)26-24/h2-9,14H,10-13,15-16H2,1H3,(H,28,29)
InChIKeyYIDJYUDOZPSFPR-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.28
Rot. Bonds8

About 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid

3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (PubChem CID 126618661) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
PubChem CID126618661
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCSc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CCC(=O)O)C4)cc2)cc1
InChIInChI=1S/C24H25N3O3S/c1-31-21-8-2-17(3-9-21)16-30-20-6-4-18(5-7-20)24-25-14-19-15-27(13-11-23(28)29)12-10-22(19)26-24/h2-9,14H,10-13,15-16H2,1H3,(H,28,29)
InChIKeyYIDJYUDOZPSFPR-UHFFFAOYSA-N
XLogP4.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (CID 126618661) is 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is CSc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CCC(=O)O)C4)cc2)cc1.
What is the InChIKey of 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The InChIKey is YIDJYUDOZPSFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-31-21-8-2-17(3-9-21)16-30-20-6-4-18(5-7-20)24-25-14-19-15-27(13-11-23(28)29)12-10-22(19)26-24/h2-9,14H,10-13,15-16H2,1H3,(H,28,29).
What are the key properties of 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid has a molecular weight of 435.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 126618661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).