5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid

C21H25NO2S2 — CID 71584169

IUPAC5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)C1CCC=C1C(=O)O)c1sccc1C
InChIInChI=1S/C21H25NO2S2/c1-14-9-12-25-19(14)17(20-15(2)10-13-26-20)7-5-11-22(3)18-8-4-6-16(18)21(23)24/h6-7,9-10,12-13,18H,4-5,8,11H2,1-3H3,(H,23,24)
InChIKeyRWAUWEYWTXUUHT-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.35
Rot. Bonds7

About 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid

5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid (PubChem CID 71584169) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid
PubChem CID71584169
Molecular FormulaC21H25NO2S2
Molecular Weight387.57 g/mol
Exact Mass387.13
IUPAC Name5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)C1CCC=C1C(=O)O)c1sccc1C
InChIInChI=1S/C21H25NO2S2/c1-14-9-12-25-19(14)17(20-15(2)10-13-26-20)7-5-11-22(3)18-8-4-6-16(18)21(23)24/h6-7,9-10,12-13,18H,4-5,8,11H2,1-3H3,(H,23,24)
InChIKeyRWAUWEYWTXUUHT-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid?
The IUPAC name of 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid (CID 71584169) is 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid?
The canonical SMILES for 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid is Cc1ccsc1C(=CCCN(C)C1CCC=C1C(=O)O)c1sccc1C.
What is the InChIKey of 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid?
The InChIKey is RWAUWEYWTXUUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-14-9-12-25-19(14)17(20-15(2)10-13-26-20)7-5-11-22(3)18-8-4-6-16(18)21(23)24/h6-7,9-10,12-13,18H,4-5,8,11H2,1-3H3,(H,23,24).
What are the key properties of 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid?
5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid has a molecular weight of 387.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 71584169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).