(E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

C24H22N4O2S — CID 118120188

About (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

(E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120188) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• PubChem CID: 118120188
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
• SMILES: COc1ncnc2c1c(/C=C/C(=O)N1CCc3sccc3C1)c(-c1ccccc1)n2C
• InChI: InChI=1S/C24H22N4O2S/c1-27-22(16-6-4-3-5-7-16)18(21-23(27)25-15-26-24(21)30-2)8-9-20(29)28-12-10-19-17(14-28)11-13-31-19/h3-9,11,13,15H,10,12,14H2,1-2H3/b9-8+
• InChIKey: LJFVZFPQZJUMEL-CMDGGOBGSA-N
• XLogP: 4.30
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120188) is (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3sccc3C1)c(-c1ccccc1)n2C.

What is the InChIKey of (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

The InChIKey is LJFVZFPQZJUMEL-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-27-22(16-6-4-3-5-7-16)18(21-23(27)25-15-26-24(21)30-2)8-9-20(29)28-12-10-19-17(14-28)11-13-31-19/h3-9,11,13,15H,10,12,14H2,1-2H3/b9-8+.

What are the key properties of (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?

(E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 430.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).