N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C32H33FN2O7S — CID 163704792

About N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 163704792) has the molecular formula C32H33FN2O7S and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 163704792
• Molecular Formula: C32H33FN2O7S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.20
• IUPAC Name: N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: C=C(OC(C)(C)C)[C@H](NC(=O)c1ccc(OCCO)c(OC)c1)C(=O)c1ccc(OC)c(-c2csc3c(F)cccc23)n1
• InChI: InChI=1S/C32H33FN2O7S/c1-18(42-32(2,3)4)27(35-31(38)19-10-12-24(41-15-14-36)26(16-19)40-6)29(37)23-11-13-25(39-5)28(34-23)21-17-43-30-20(21)8-7-9-22(30)33/h7-13,16-17,27,36H,1,14-15H2,2-6H3,(H,35,38)/t27-/m0/s1
• InChIKey: KEDKBAZQJZIJRW-MHZLTWQESA-N
• XLogP: 5.80
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The IUPAC name of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 163704792) is N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is C=C(OC(C)(C)C)[C@H](NC(=O)c1ccc(OCCO)c(OC)c1)C(=O)c1ccc(OC)c(-c2csc3c(F)cccc23)n1.

What is the InChIKey of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The InChIKey is KEDKBAZQJZIJRW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33FN2O7S/c1-18(42-32(2,3)4)27(35-31(38)19-10-12-24(41-15-14-36)26(16-19)40-6)29(37)23-11-13-25(39-5)28(34-23)21-17-43-30-20(21)8-7-9-22(30)33/h7-13,16-17,27,36H,1,14-15H2,2-6H3,(H,35,38)/t27-/m0/s1.

What are the key properties of N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 608.69 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 163704792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).