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

C32H28N4O4S — CID 118120259

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

methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate (PubChem CID 118120259) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate
• PubChem CID: 118120259
• Molecular Formula: C32H28N4O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.18
• IUPAC Name: methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cc3c(s2)CCN(C(=O)/C=C/c2c(-c4ccccc4)n(C)c4ncnc(OC)c24)C3)cc1
• InChI: InChI=1S/C32H28N4O4S/c1-35-29(21-7-5-4-6-8-21)24(28-30(35)33-19-34-31(28)39-2)13-14-27(37)36-16-15-25-23(18-36)17-26(41-25)20-9-11-22(12-10-20)32(38)40-3/h4-14,17,19H,15-16,18H2,1-3H3/b14-13+
• InChIKey: KLYBWXUNUWJHBO-BUHFOSPRSA-N
• XLogP: 5.76
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate (CID 118120259) is methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc3c(s2)CCN(C(=O)/C=C/c2c(-c4ccccc4)n(C)c4ncnc(OC)c24)C3)cc1.

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

The InChIKey is KLYBWXUNUWJHBO-BUHFOSPRSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-35-29(21-7-5-4-6-8-21)24(28-30(35)33-19-34-31(28)39-2)13-14-27(37)36-16-15-25-23(18-36)17-26(41-25)20-9-11-22(12-10-20)32(38)40-3/h4-14,17,19H,15-16,18H2,1-3H3/b14-13+.

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

methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate has a molecular weight of 564.67 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate is sourced from PubChem (CID 118120259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).