6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid

C22H27NO2S2 — CID 71584171

IUPAC6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIInChI=1S/C22H27NO2S2/c1-15-10-13-26-20(15)18(21-16(2)11-14-27-21)8-6-12-23(3)19-9-5-4-7-17(19)22(24)25/h7-8,10-11,13-14,19H,4-6,9,12H2,1-3H3,(H,24,25)
InChIKeyMTVVZKYZYJUBSB-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.74
Rot. Bonds7

About 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid

6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid (PubChem CID 71584171) has the molecular formula C22H27NO2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid
PubChem CID71584171
Molecular FormulaC22H27NO2S2
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC Name6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C
InChIInChI=1S/C22H27NO2S2/c1-15-10-13-26-20(15)18(21-16(2)11-14-27-21)8-6-12-23(3)19-9-5-4-7-17(19)22(24)25/h7-8,10-11,13-14,19H,4-6,9,12H2,1-3H3,(H,24,25)
InChIKeyMTVVZKYZYJUBSB-UHFFFAOYSA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid (CID 71584171) is 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid is Cc1ccsc1C(=CCCN(C)C1CCCC=C1C(=O)O)c1sccc1C.
What is the InChIKey of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid?
The InChIKey is MTVVZKYZYJUBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S2/c1-15-10-13-26-20(15)18(21-16(2)11-14-27-21)8-6-12-23(3)19-9-5-4-7-17(19)22(24)25/h7-8,10-11,13-14,19H,4-6,9,12H2,1-3H3,(H,24,25).
What are the key properties of 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid?
6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 401.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 71584171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).