N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

C16H18N2OS — CID 60859150

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ncccc1CNC1CSCc2ccccc21
InChIInChI=1S/C16H18N2OS/c1-19-16-12(6-4-8-17-16)9-18-15-11-20-10-13-5-2-3-7-14(13)15/h2-8,15,18H,9-11H2,1H3
InChIKeyLLKPPHJBXADZGY-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.17
Rot. Bonds4

About N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 60859150) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID60859150
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ncccc1CNC1CSCc2ccccc21
InChIInChI=1S/C16H18N2OS/c1-19-16-12(6-4-8-17-16)9-18-15-11-20-10-13-5-2-3-7-14(13)15/h2-8,15,18H,9-11H2,1H3
InChIKeyLLKPPHJBXADZGY-UHFFFAOYSA-N
XLogP3.17
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 60859150) is N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is COc1ncccc1CNC1CSCc2ccccc21.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is LLKPPHJBXADZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-19-16-12(6-4-8-17-16)9-18-15-11-20-10-13-5-2-3-7-14(13)15/h2-8,15,18H,9-11H2,1H3.
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 286.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 60859150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).