(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid

About (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 158826500) has the molecular formula C29H28FNO9S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID	158826500
Molecular Formula	C29H28FNO9S2
Molecular Weight	617.67 g/mol
Exact Mass	617.12
IUPAC Name	(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
SMILES	COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2nc1OCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F
InChI	InChI=1S/C29H28FNO9S2/c1-14(29(35)36)9-19(34)25-11-17-23(42-25)13-21(38-4)28(31-17)40-8-7-39-27-20(37-3)12-22-16(26(27)30)10-24(41-22)18(33)6-5-15(2)32/h10-14H,5-9H2,1-4H3,(H,35,36)/t14-/m0/s1
InChIKey	ASABXVOCSZSWAV-AWEZNQCLSA-N
XLogP	5.97
TPSA	138.32 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid (CID 158826500) is (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2nc1OCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F.

What is the InChIKey of (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is ASABXVOCSZSWAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C29H28FNO9S2/c1-14(29(35)36)9-19(34)25-11-17-23(42-25)13-21(38-4)28(31-17)40-8-7-39-27-20(37-3)12-22-16(26(27)30)10-24(41-22)18(33)6-5-15(2)32/h10-14H,5-9H2,1-4H3,(H,35,36)/t14-/m0/s1.

What are the key properties of (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 617.67 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158826500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).