methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate

C22H20O4S — CID 10595941

IUPACmethyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(=O)c2cc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C22H20O4S/c1-13-10-14(2)21-17(11-13)12-20(27-21)19(24)9-8-18(23)15-4-6-16(7-5-15)22(25)26-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyAEVOETCNQYDNPY-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.15
Rot. Bonds6

About methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate

methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate (PubChem CID 10595941) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate
PubChem CID10595941
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Namemethyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCC(=O)c2cc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C22H20O4S/c1-13-10-14(2)21-17(11-13)12-20(27-21)19(24)9-8-18(23)15-4-6-16(7-5-15)22(25)26-3/h4-7,10-12H,8-9H2,1-3H3
InChIKeyAEVOETCNQYDNPY-UHFFFAOYSA-N
XLogP5.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-(3-phenylpropanoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate?
The IUPAC name of methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate (CID 10595941) is methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate?
The canonical SMILES for methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate is COC(=O)c1ccc(C(=O)CCC(=O)c2cc3cc(C)cc(C)c3s2)cc1.
What is the InChIKey of methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate?
The InChIKey is AEVOETCNQYDNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-13-10-14(2)21-17(11-13)12-20(27-21)19(24)9-8-18(23)15-4-6-16(7-5-15)22(25)26-3/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate?
methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate has a molecular weight of 380.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5,7-dimethyl-1-benzothiophen-2-yl)-4-oxobutanoyl]benzoate is sourced from PubChem (CID 10595941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).