3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide

C18H20N4O3S2 — CID 164925615

IUPAC3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCSc1ncc2ccc(=O)n(Cc3ccc(CCCS(N)(=O)=O)cc3)c2n1
InChIInChI=1S/C18H20N4O3S2/c1-26-18-20-11-15-8-9-16(23)22(17(15)21-18)12-14-6-4-13(5-7-14)3-2-10-27(19,24)25/h4-9,11H,2-3,10,12H2,1H3,(H2,19,24,25)
InChIKeySEAMOMQPGVSJJL-UHFFFAOYSA-N
MW404.52 g/mol
LogP1.78
Rot. Bonds7

About 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide

3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 164925615) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID164925615
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCSc1ncc2ccc(=O)n(Cc3ccc(CCCS(N)(=O)=O)cc3)c2n1
InChIInChI=1S/C18H20N4O3S2/c1-26-18-20-11-15-8-9-16(23)22(17(15)21-18)12-14-6-4-13(5-7-14)3-2-10-27(19,24)25/h4-9,11H,2-3,10,12H2,1H3,(H2,19,24,25)
InChIKeySEAMOMQPGVSJJL-UHFFFAOYSA-N
XLogP1.78
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide (CID 164925615) is 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide is CSc1ncc2ccc(=O)n(Cc3ccc(CCCS(N)(=O)=O)cc3)c2n1.
What is the InChIKey of 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is SEAMOMQPGVSJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-26-18-20-11-15-8-9-16(23)22(17(15)21-18)12-14-6-4-13(5-7-14)3-2-10-27(19,24)25/h4-9,11H,2-3,10,12H2,1H3,(H2,19,24,25).
What are the key properties of 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide?
3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 404.52 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 164925615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).