5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one

C17H20N2OS — CID 60943051

IUPAC5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CSCc3ccccc32)ccc1=O
InChIInChI=1S/C17H20N2OS/c1-2-9-19-10-14(7-8-17(19)20)18-16-12-21-11-13-5-3-4-6-15(13)16/h3-8,10,16,18H,2,9,11-12H2,1H3
InChIKeyVBCHZIRARGZYIN-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.66
Rot. Bonds4

About 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one

5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one (PubChem CID 60943051) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
PubChem CID60943051
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
SMILESCCCn1cc(NC2CSCc3ccccc32)ccc1=O
InChIInChI=1S/C17H20N2OS/c1-2-9-19-10-14(7-8-17(19)20)18-16-12-21-11-13-5-3-4-6-15(13)16/h3-8,10,16,18H,2,9,11-12H2,1H3
InChIKeyVBCHZIRARGZYIN-UHFFFAOYSA-N
XLogP3.66
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one (CID 60943051) is 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one is CCCn1cc(NC2CSCc3ccccc32)ccc1=O.
What is the InChIKey of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one?
The InChIKey is VBCHZIRARGZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-9-19-10-14(7-8-17(19)20)18-16-12-21-11-13-5-3-4-6-15(13)16/h3-8,10,16,18H,2,9,11-12H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one?
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one has a molecular weight of 300.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one is sourced from PubChem (CID 60943051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).