benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate

C35H31FN2O7S — CID 90061680

About benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate

benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate (PubChem CID 90061680) has the molecular formula C35H31FN2O7S and a molecular weight of 642.71 g/mol. Its IUPAC name is benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate
• PubChem CID: 90061680
• Molecular Formula: C35H31FN2O7S
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.18
• IUPAC Name: benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate
• SMILES: COc1ccc(C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C35H31FN2O7S/c1-42-28-15-12-22(18-30(28)44-3)35(41)38-27(14-17-31(39)45-19-21-8-5-4-6-9-21)33(40)26-13-16-29(43-2)32(37-26)24-20-46-34-23(24)10-7-11-25(34)36/h4-13,15-16,18,20,27H,14,17,19H2,1-3H3,(H,38,41)
• InChIKey: SIBYEDLRZYKVRC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate?

The IUPAC name of benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate (CID 90061680) is benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate.

What is the SMILES notation for benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate?

The canonical SMILES for benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate is COc1ccc(C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)cc1OC.

What is the InChIKey of benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate?

The InChIKey is SIBYEDLRZYKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O7S/c1-42-28-15-12-22(18-30(28)44-3)35(41)38-27(14-17-31(39)45-19-21-8-5-4-6-9-21)33(40)26-13-16-29(43-2)32(37-26)24-20-46-34-23(24)10-7-11-25(34)36/h4-13,15-16,18,20,27H,14,17,19H2,1-3H3,(H,38,41).

What are the key properties of benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate?

benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate has a molecular weight of 642.71 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(3,4-dimethoxybenzoyl)amino]-5-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-5-oxopentanoate is sourced from PubChem (CID 90061680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).