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3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

C19H21N3O3S — CID 125158827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESCN(C)Cc1ccc(-c2cccc(C(=O)N[C@H]3C=CS(=O)(=O)C3)c2)nc1
InChIInChI=1S/C19H21N3O3S/c1-22(2)12-14-6-7-18(20-11-14)15-4-3-5-16(10-15)19(23)21-17-8-9-26(24,25)13-17/h3-11,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyXDQSOUKGMIHSPM-KRWDZBQOSA-N
MW371.46 g/mol
LogP1.85
Rot. Bonds5

About 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide

3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (PubChem CID 125158827) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
PubChem CID125158827
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
SMILESCN(C)Cc1ccc(-c2cccc(C(=O)N[C@H]3C=CS(=O)(=O)C3)c2)nc1
InChIInChI=1S/C19H21N3O3S/c1-22(2)12-14-6-7-18(20-11-14)15-4-3-5-16(10-15)19(23)21-17-8-9-26(24,25)13-17/h3-11,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyXDQSOUKGMIHSPM-KRWDZBQOSA-N
XLogP1.85
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The IUPAC name of 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide (CID 125158827) is 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The canonical SMILES for 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is CN(C)Cc1ccc(-c2cccc(C(=O)N[C@H]3C=CS(=O)(=O)C3)c2)nc1.
What is the InChIKey of 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
The InChIKey is XDQSOUKGMIHSPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-22(2)12-14-6-7-18(20-11-14)15-4-3-5-16(10-15)19(23)21-17-8-9-26(24,25)13-17/h3-11,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide?
3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide is sourced from PubChem (CID 125158827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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