[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C17H23NO3S — CID 8957136

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H23NO3S/c1-13(17(20)18-14-7-4-2-3-5-8-14)21-16(19)11-10-15-9-6-12-22-15/h6,9-14H,2-5,7-8H2,1H3,(H,18,20)/b11-10+/t13-/m0/s1
InChIKeyCWGXPVJPAYOTPZ-NHAQELONSA-N
MW321.44 g/mol
LogP3.53
Rot. Bonds5

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8957136) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8957136
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H23NO3S/c1-13(17(20)18-14-7-4-2-3-5-8-14)21-16(19)11-10-15-9-6-12-22-15/h6,9-14H,2-5,7-8H2,1H3,(H,18,20)/b11-10+/t13-/m0/s1
InChIKeyCWGXPVJPAYOTPZ-NHAQELONSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8957136) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@H](OC(=O)/C=C/c1cccs1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is CWGXPVJPAYOTPZ-NHAQELONSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13(17(20)18-14-7-4-2-3-5-8-14)21-16(19)11-10-15-9-6-12-22-15/h6,9-14H,2-5,7-8H2,1H3,(H,18,20)/b11-10+/t13-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 321.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8957136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).