4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol

C18H22N2O3S — CID 11660248

IUPAC4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol
SMILESCN(C)CC1CCS(=O)(=O)c2ccccc2C1(O)c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-20(2)13-15-9-11-24(22,23)17-8-4-3-7-16(17)18(15,21)14-6-5-10-19-12-14/h3-8,10,12,15,21H,9,11,13H2,1-2H3
InChIKeyHNJBWSUGRAXBQD-UHFFFAOYSA-N
MW346.45 g/mol
LogP1.67
Rot. Bonds3

About 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol

4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol (PubChem CID 11660248) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol
PubChem CID11660248
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol
SMILESCN(C)CC1CCS(=O)(=O)c2ccccc2C1(O)c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-20(2)13-15-9-11-24(22,23)17-8-4-3-7-16(17)18(15,21)14-6-5-10-19-12-14/h3-8,10,12,15,21H,9,11,13H2,1-2H3
InChIKeyHNJBWSUGRAXBQD-UHFFFAOYSA-N
XLogP1.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol?
The IUPAC name of 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol (CID 11660248) is 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol is CN(C)CC1CCS(=O)(=O)c2ccccc2C1(O)c1cccnc1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol?
The InChIKey is HNJBWSUGRAXBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-20(2)13-15-9-11-24(22,23)17-8-4-3-7-16(17)18(15,21)14-6-5-10-19-12-14/h3-8,10,12,15,21H,9,11,13H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol?
4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol has a molecular weight of 346.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1,1-dioxo-5-pyridin-3-yl-3,4-dihydro-2H-1lambda6-benzothiepin-5-ol is sourced from PubChem (CID 11660248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).