1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine

C20H19N3S2 — CID 170150079

About 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine

1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine (PubChem CID 170150079) has the molecular formula C20H19N3S2 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine
• PubChem CID: 170150079
• Molecular Formula: C20H19N3S2
• Molecular Weight: 365.53 g/mol
• Exact Mass: 365.10
• IUPAC Name: 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine
• SMILES: [H]/N=C(\C=C)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2cnsc2)C1
• InChI: InChI=1S/C20H19N3S2/c1-3-20(21)23-10-18(17-8-13(2)25-19(17)11-23)16-7-5-4-6-15(16)14-9-22-24-12-14/h3-9,12,18,21H,1,10-11H2,2H3/b21-20+/t18-/m1/s1
• InChIKey: NIOZJLJTVRGPHL-PNBGARPFSA-N
• XLogP: 5.29
• TPSA: 39.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine?

The IUPAC name of 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine (CID 170150079) is 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine.

What is the SMILES notation for 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine?

The canonical SMILES for 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine is [H]/N=C(\C=C)N1Cc2sc(C)cc2[C@@H](c2ccccc2-c2cnsc2)C1.

What is the InChIKey of 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine?

The InChIKey is NIOZJLJTVRGPHL-PNBGARPFSA-N. The full InChI is InChI=1S/C20H19N3S2/c1-3-20(21)23-10-18(17-8-13(2)25-19(17)11-23)16-7-5-4-6-15(16)14-9-22-24-12-14/h3-9,12,18,21H,1,10-11H2,2H3/b21-20+/t18-/m1/s1.

What are the key properties of 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine?

1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine has a molecular weight of 365.53 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-methyl-4-[2-(1,2-thiazol-4-yl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-imine is sourced from PubChem (CID 170150079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).