trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid

C22H29NO2S2 — CID 71584060

IUPACtrans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIInChI=1S/C22H29NO2S2/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/h8,10-11,13-14,17,19H,4-7,9,12H2,1-3H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyWVEAQTILSGURKS-HKUYNNGSSA-N
MW403.61 g/mol
LogP5.82
Rot. Bonds7

About trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 71584060) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID71584060
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Nametrans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C
InChIInChI=1S/C22H29NO2S2/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/h8,10-11,13-14,17,19H,4-7,9,12H2,1-3H3,(H,24,25)/t17-,19-/m0/s1
InChIKeyWVEAQTILSGURKS-HKUYNNGSSA-N
XLogP5.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid (CID 71584060) is trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid is Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C.
What is the InChIKey of trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WVEAQTILSGURKS-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H29NO2S2/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/h8,10-11,13-14,17,19H,4-7,9,12H2,1-3H3,(H,24,25)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 403.61 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71584060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).