ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate

C27H27NO2S — CID 145158245

IUPACethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate
SMILESCC.COC(=O)C(C)(C)Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1
InChIInChI=1S/C25H21NO2S.C2H6/c1-25(2,24(27)28-3)14-17-13-22-20(9-6-10-23(22)29-17)21-12-11-16(15-26)18-7-4-5-8-19(18)21;1-2/h4-13H,14H2,1-3H3;1-2H3
InChIKeyPSOMFHKAQVCJDH-UHFFFAOYSA-N
MW429.59 g/mol
LogP7.36
Rot. Bonds4

About ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate

ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate (PubChem CID 145158245) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate
PubChem CID145158245
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Nameethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate
SMILESCC.COC(=O)C(C)(C)Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1
InChIInChI=1S/C25H21NO2S.C2H6/c1-25(2,24(27)28-3)14-17-13-22-20(9-6-10-23(22)29-17)21-12-11-16(15-26)18-7-4-5-8-19(18)21;1-2/h4-13H,14H2,1-3H3;1-2H3
InChIKeyPSOMFHKAQVCJDH-UHFFFAOYSA-N
XLogP7.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate (CID 145158245) is ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate is CC.COC(=O)C(C)(C)Cc1cc2c(-c3ccc(C#N)c4ccccc34)cccc2s1.
What is the InChIKey of ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate?
The InChIKey is PSOMFHKAQVCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S.C2H6/c1-25(2,24(27)28-3)14-17-13-22-20(9-6-10-23(22)29-17)21-12-11-16(15-26)18-7-4-5-8-19(18)21;1-2/h4-13H,14H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate?
ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate has a molecular weight of 429.59 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 145158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).