1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine

C23H28N2OS — CID 69428032

IUPAC1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
SMILESCCC(CCC1OCCc2c1sc1ccccc21)(c1ccccn1)N(C)C
InChIInChI=1S/C23H28N2OS/c1-4-23(25(2)3,21-11-7-8-15-24-21)14-12-19-22-18(13-16-26-19)17-9-5-6-10-20(17)27-22/h5-11,15,19H,4,12-14,16H2,1-3H3
InChIKeyOCKOXKYWLUBXSA-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.56
Rot. Bonds6

About 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine

1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine (PubChem CID 69428032) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
PubChem CID69428032
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
SMILESCCC(CCC1OCCc2c1sc1ccccc21)(c1ccccn1)N(C)C
InChIInChI=1S/C23H28N2OS/c1-4-23(25(2)3,21-11-7-8-15-24-21)14-12-19-22-18(13-16-26-19)17-9-5-6-10-20(17)27-22/h5-11,15,19H,4,12-14,16H2,1-3H3
InChIKeyOCKOXKYWLUBXSA-UHFFFAOYSA-N
XLogP5.56
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine?
The IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine (CID 69428032) is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine is CCC(CCC1OCCc2c1sc1ccccc21)(c1ccccn1)N(C)C.
What is the InChIKey of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine?
The InChIKey is OCKOXKYWLUBXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-4-23(25(2)3,21-11-7-8-15-24-21)14-12-19-22-18(13-16-26-19)17-9-5-6-10-20(17)27-22/h5-11,15,19H,4,12-14,16H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine?
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine has a molecular weight of 380.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine is sourced from PubChem (CID 69428032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).