2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

About 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 137496179) has the molecular formula C25H28FN5O5S and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name	2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID	137496179
Molecular Formula	C25H28FN5O5S
Molecular Weight	529.59 g/mol
Exact Mass	529.18
IUPAC Name	2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILES	CO/N=C(/Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(C#N)sc21)c1cc(F)ccc1OC
InChI	InChI=1S/C25H28FN5O5S/c1-13(2)28-23(33)25(4,5)31-21(32)20-14(3)19(11-27)37-22(20)30(24(31)34)12-17(29-36-7)16-10-15(26)8-9-18(16)35-6/h8-10,13H,12H2,1-7H3,(H,28,33)/b29-17-
InChIKey	WUDCBNZTBGFIBR-RHANQZHGSA-N
XLogP	2.86
TPSA	127.71 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 137496179) is 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is CO/N=C(/Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(C#N)sc21)c1cc(F)ccc1OC.

What is the InChIKey of 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is WUDCBNZTBGFIBR-RHANQZHGSA-N. The full InChI is InChI=1S/C25H28FN5O5S/c1-13(2)28-23(33)25(4,5)31-21(32)20-14(3)19(11-27)37-22(20)30(24(31)34)12-17(29-36-7)16-10-15(26)8-9-18(16)35-6/h8-10,13H,12H2,1-7H3,(H,28,33)/b29-17-.

What are the key properties of 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 529.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyano-1-[(2E)-2-(5-fluoro-2-methoxyphenyl)-2-methoxyiminoethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 137496179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).