2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one

C17H15N3OS — CID 118706340

IUPAC2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nccc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C17H15N3OS/c21-16-14-13(7-8-18-15(14)19-17(22)20-16)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H2,18,19,20,21,22)
InChIKeyZQPVTFZBVXSTTH-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.53
Rot. Bonds1

About 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one

2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 118706340) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID118706340
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nccc(-c3ccc4c(c3)CCCC4)c12
InChIInChI=1S/C17H15N3OS/c21-16-14-13(7-8-18-15(14)19-17(22)20-16)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H2,18,19,20,21,22)
InChIKeyZQPVTFZBVXSTTH-UHFFFAOYSA-N
XLogP3.53
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one (CID 118706340) is 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2nccc(-c3ccc4c(c3)CCCC4)c12.
What is the InChIKey of 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZQPVTFZBVXSTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-16-14-13(7-8-18-15(14)19-17(22)20-16)12-6-5-10-3-1-2-4-11(10)9-12/h5-9H,1-4H2,(H2,18,19,20,21,22).
What are the key properties of 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one?
2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 309.39 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118706340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).