6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one

C26H29N3OS — CID 174573883

IUPAC6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(-c4ccc(C)cc4)sc3C2=O)cc1
InChIInChI=1S/C26H29N3OS/c1-17-5-7-20(8-6-17)24-16-21-13-14-29(26(30)25(21)31-24)22-11-9-19(10-12-22)23(27)15-18(2)28(3)4/h5-12,16,18,27H,13-15H2,1-4H3/b27-23+/t18-/m1/s1
InChIKeyZCEJURKCTZTRNH-QZBDRJEFSA-N
MW431.61 g/mol
LogP5.63
Rot. Bonds6

About 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one

6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one (PubChem CID 174573883) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one
PubChem CID174573883
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(-c4ccc(C)cc4)sc3C2=O)cc1
InChIInChI=1S/C26H29N3OS/c1-17-5-7-20(8-6-17)24-16-21-13-14-29(26(30)25(21)31-24)22-11-9-19(10-12-22)23(27)15-18(2)28(3)4/h5-12,16,18,27H,13-15H2,1-4H3/b27-23+/t18-/m1/s1
InChIKeyZCEJURKCTZTRNH-QZBDRJEFSA-N
XLogP5.63
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one?
The IUPAC name of 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one (CID 174573883) is 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one is [H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(-c4ccc(C)cc4)sc3C2=O)cc1.
What is the InChIKey of 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one?
The InChIKey is ZCEJURKCTZTRNH-QZBDRJEFSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-17-5-7-20(8-6-17)24-16-21-13-14-29(26(30)25(21)31-24)22-11-9-19(10-12-22)23(27)15-18(2)28(3)4/h5-12,16,18,27H,13-15H2,1-4H3/b27-23+/t18-/m1/s1.
What are the key properties of 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one?
6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one has a molecular weight of 431.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]-2-(4-methylphenyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 174573883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).