methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate

C22H27NO3S — CID 44592614

IUPACmethyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H27NO3S/c1-4-6-9-16(8-5-2)20(23-21(24)19-10-7-15-27-19)17-11-13-18(14-12-17)22(25)26-3/h7,9-15,20H,4-6,8H2,1-3H3,(H,23,24)/b16-9+/t20-/m1/s1
InChIKeyIXZLTVDWCKVCQI-RIMDVYMRSA-N
MW385.53 g/mol
LogP5.53
Rot. Bonds9

About methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate

methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate (PubChem CID 44592614) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate
PubChem CID44592614
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Namemethyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H27NO3S/c1-4-6-9-16(8-5-2)20(23-21(24)19-10-7-15-27-19)17-11-13-18(14-12-17)22(25)26-3/h7,9-15,20H,4-6,8H2,1-3H3,(H,23,24)/b16-9+/t20-/m1/s1
InChIKeyIXZLTVDWCKVCQI-RIMDVYMRSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate (CID 44592614) is methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NC(=O)c1cccs1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate?
The InChIKey is IXZLTVDWCKVCQI-RIMDVYMRSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-6-9-16(8-5-2)20(23-21(24)19-10-7-15-27-19)17-11-13-18(14-12-17)22(25)26-3/h7,9-15,20H,4-6,8H2,1-3H3,(H,23,24)/b16-9+/t20-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate?
methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate has a molecular weight of 385.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1R)-2-propyl-1-(thiophene-2-carbonylamino)hex-2-enyl]benzoate is sourced from PubChem (CID 44592614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).