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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Related Compounds

3-[4-(4-Cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethyl propionic Acid
CID 122582182
Methyl 3-[4-[1-[2-[3-isopropyl-6-(trifluoromethyl)-benzothiophen-2-yl]ethyl]vinyl]-2-methylphenyl]propionate
CID 66884459
3-[4-(4-Cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-difluoropropanoic acid
CID 140927284
Methyl 2-(8-methyl-9,10-dihydronaphtho[7,6-b][1]benzothiol-7-yl)acetate
CID 268558
Ethyl 3-(1-benzothiophen-2-yl)-2-(2-cyanophenyl)-2-methylpropanoate
CID 17849232
Methyl 4-[5-(1-naphthalen-2-ylethenyl)thiophen-2-yl]butanoate
CID 67842199
Ethyl 8-cyano-1,2,3,4-tetrahydrodibenzo[b,d]thiophene-2-carboxylate
CID 69232624
methyl (6S,9R)-7,8,8-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.06,9.016,25.018,23]hexacosa-1(15),2,4,10,12,16,18,20,22,24-decaene-7-carboxylate
CID 88864837
Ethyl 3-[2-cyano-3-(2-methylsulfanylphenyl)naphthalen-1-yl]propanoate
CID 91590917
methyl (7R,10R)-8,8,9-tricyano-14,26-dithiaheptacyclo[13.11.0.02,13.04,11.07,10.016,25.018,23]hexacosa-1(15),2(13),3,5,11,16,18,20,22,24-decaene-9-carboxylate
CID 117745154
methyl (1R,18S)-25,25,26-tricyano-4,16-dithiaheptacyclo[16.6.2.02,17.03,15.05,14.07,12.019,24]hexacosa-2(17),3(15),5,7,9,11,13,20,22-nonaene-26-carboxylate
CID 117745155
methyl (5S,8R)-6,7,7-tricyano-8-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),12,14,16,18-heptaene-6-carboxylate
CID 118146399

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).