4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C29H27NO6S2 — CID 139531899

IUPAC4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H27NO6S2/c1-35-23-15-25-19(13-27(37-25)21(31)7-4-10-30)11-17(23)5-3-6-18-12-20-14-28(22(32)8-9-29(33)34)38-26(20)16-24(18)36-2/h11-16H,3-9H2,1-2H3,(H,33,34)
InChIKeyDLIXSYXRNIFQIJ-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.84
Rot. Bonds13

About 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531899) has the molecular formula C29H27NO6S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139531899
Molecular FormulaC29H27NO6S2
Molecular Weight549.67 g/mol
Exact Mass549.13
IUPAC Name4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H27NO6S2/c1-35-23-15-25-19(13-27(37-25)21(31)7-4-10-30)11-17(23)5-3-6-18-12-20-14-28(22(32)8-9-29(33)34)38-26(20)16-24(18)36-2/h11-16H,3-9H2,1-2H3,(H,33,34)
InChIKeyDLIXSYXRNIFQIJ-UHFFFAOYSA-N
XLogP6.84
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531899) is 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.
What is the InChIKey of 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is DLIXSYXRNIFQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S2/c1-35-23-15-25-19(13-27(37-25)21(31)7-4-10-30)11-17(23)5-3-6-18-12-20-14-28(22(32)8-9-29(33)34)38-26(20)16-24(18)36-2/h11-16H,3-9H2,1-2H3,(H,33,34).
What are the key properties of 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).