ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate

C38H34F2N6O6S — CID 59000835

About ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate

ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate (PubChem CID 59000835) has the molecular formula C38H34F2N6O6S and a molecular weight of 740.79 g/mol. Its IUPAC name is ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate
• PubChem CID: 59000835
• Molecular Formula: C38H34F2N6O6S
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.22
• IUPAC Name: ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cccc(CN(C)Cc2c(-c3ccc(NC(=O)NOC)cc3)sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)n1
• InChI: InChI=1S/C38H34F2N6O6S/c1-4-52-36(48)31-15-8-10-25(41-31)20-44(2)21-28-32-34(47)46(26-11-6-5-7-12-26)38(50)45(22-27-29(39)13-9-14-30(27)40)35(32)53-33(28)23-16-18-24(19-17-23)42-37(49)43-51-3/h5-19H,4,20-22H2,1-3H3,(H2,42,43,49)
• InChIKey: MVXFXASKOJIMQL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate (CID 59000835) is ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CN(C)Cc2c(-c3ccc(NC(=O)NOC)cc3)sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)n1.

What is the InChIKey of ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate?

The InChIKey is MVXFXASKOJIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N6O6S/c1-4-52-36(48)31-15-8-10-25(41-31)20-44(2)21-28-32-34(47)46(26-11-6-5-7-12-26)38(50)45(22-27-29(39)13-9-14-30(27)40)35(32)53-33(28)23-16-18-24(19-17-23)42-37(49)43-51-3/h5-19H,4,20-22H2,1-3H3,(H2,42,43,49).

What are the key properties of ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate?

ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate has a molecular weight of 740.79 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59000835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).