N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide

C20H22N4OS — CID 156810337

About N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide

N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide (PubChem CID 156810337) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide
• PubChem CID: 156810337
• Molecular Formula: C20H22N4OS
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.15
• IUPAC Name: N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide
• SMILES: C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2/C(N)=N\C=N\C)C1
• InChI: InChI=1S/C20H22N4OS/c1-4-19(25)24-10-17(16-9-13(2)26-18(16)11-24)14-7-5-6-8-15(14)20(21)23-12-22-3/h4-9,12,17H,1,10-11H2,2-3H3,(H2,21,22,23)/t17-/m1/s1
• InChIKey: BEUMSJQSOYFDPJ-QGZVFWFLSA-N
• XLogP: 3.08
• TPSA: 71.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide?

The IUPAC name of N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide (CID 156810337) is N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide.

What is the SMILES notation for N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide?

The canonical SMILES for N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide is C=CC(=O)N1Cc2sc(C)cc2[C@@H](c2ccccc2/C(N)=N\C=N\C)C1.

What is the InChIKey of N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide?

The InChIKey is BEUMSJQSOYFDPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-19(25)24-10-17(16-9-13(2)26-18(16)11-24)14-7-5-6-8-15(14)20(21)23-12-22-3/h4-9,12,17H,1,10-11H2,2-3H3,(H2,21,22,23)/t17-/m1/s1.

What are the key properties of N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide?

N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide has a molecular weight of 366.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(methyliminomethyl)-2-[(4R)-2-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 156810337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).