4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid

C23H28O2S — CID 6366733

IUPAC4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
SMILESC/C(=C\c1csc(C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O2S/c1-14(9-16-11-20(21(24)25)26-13-16)17-12-19-18(10-15(17)2)22(3,4)7-8-23(19,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+
InChIKeyCKCBFSYZMMHVKT-NTEUORMPSA-N
MW368.54 g/mol
LogP6.66
Rot. Bonds3

About 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid

4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid (PubChem CID 6366733) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
PubChem CID6366733
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
SMILESC/C(=C\c1csc(C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28O2S/c1-14(9-16-11-20(21(24)25)26-13-16)17-12-19-18(10-15(17)2)22(3,4)7-8-23(19,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+
InChIKeyCKCBFSYZMMHVKT-NTEUORMPSA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Agn 191701
CID 6438168
Indralin
CID 6366726
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559
CD2314
CID 15293210
SR 11234
CID 132775
4-[(5,6-Dihydro-5,5-dimethyl-8-(2-thienyl)-2-naphthalenyl)ethynyl]benzoic acid
CID 9843061
5-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-thiophene-2-carboxylic acid
CID 10043729
5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-thiophene-2-carboxylic acid
CID 10089642
4-(7,7,10,10-Tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
CID 10319749
6-Fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127028001

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid (CID 6366733) is 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid is C/C(=C\c1csc(C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid?
The InChIKey is CKCBFSYZMMHVKT-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28O2S/c1-14(9-16-11-20(21(24)25)26-13-16)17-12-19-18(10-15(17)2)22(3,4)7-8-23(19,5)6/h9-13H,7-8H2,1-6H3,(H,24,25)/b14-9+.
What are the key properties of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid?
4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid has a molecular weight of 368.54 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 6366733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).