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

C30H30FNO9S2 — CID 158826501

IUPAC(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2nc1OCCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F
InChIInChI=1S/C30H30FNO9S2/c1-15(30(36)37)10-20(35)26-12-18-24(43-26)14-22(39-4)29(32-18)41-9-5-8-40-28-21(38-3)13-23-17(27(28)31)11-25(42-23)19(34)7-6-16(2)33/h11-15H,5-10H2,1-4H3,(H,36,37)/t15-/m0/s1
InChIKeyFDGOCKCTAZZZCB-HNNXBMFYSA-N
MW631.70 g/mol
LogP6.36
Rot. Bonds16

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

(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 158826501) has the molecular formula C30H30FNO9S2 and a molecular weight of 631.70 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID158826501
Molecular FormulaC30H30FNO9S2
Molecular Weight631.70 g/mol
Exact Mass631.13
IUPAC Name(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2nc1OCCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F
InChIInChI=1S/C30H30FNO9S2/c1-15(30(36)37)10-20(35)26-12-18-24(43-26)14-22(39-4)29(32-18)41-9-5-8-40-28-21(38-3)13-23-17(27(28)31)11-25(42-23)19(34)7-6-16(2)33/h11-15H,5-10H2,1-4H3,(H,36,37)/t15-/m0/s1
InChIKeyFDGOCKCTAZZZCB-HNNXBMFYSA-N
XLogP6.36
TPSA138.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid (CID 158826501) is (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2nc1OCCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F.
What is the InChIKey of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is FDGOCKCTAZZZCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H30FNO9S2/c1-15(30(36)37)10-20(35)26-12-18-24(43-26)14-22(39-4)29(32-18)41-9-5-8-40-28-21(38-3)13-23-17(27(28)31)11-25(42-23)19(34)7-6-16(2)33/h11-15H,5-10H2,1-4H3,(H,36,37)/t15-/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 631.70 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158826501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).