[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate

C21H27NO3S — CID 72696081

IUPAC[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIInChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+
InChIKeyUXKHBPOYZOPFIH-MKAYIHSVSA-N
MW373.52 g/mol
LogP4.53
Rot. Bonds11

About [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate

[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate (PubChem CID 72696081) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate
PubChem CID72696081
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIInChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+
InChIKeyUXKHBPOYZOPFIH-MKAYIHSVSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2119250
CID 2119250
CID 72696080
CID 72696080
CID 2413625
CID 2413625
CID 134947012
CID 134947012
CID 129843877
CID 129843877
CID 129843897
CID 129843897
CID 5236660
CID 5236660
CID 44482659
CID 44482659
CID 17423946
CID 17423946
CID 43404386
CID 43404386
CID 43404616
CID 43404616
CID 57528020
CID 57528020

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate?
The IUPAC name of [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate (CID 72696081) is [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate?
The canonical SMILES for [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate is CC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1.
What is the InChIKey of [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate?
The InChIKey is UXKHBPOYZOPFIH-MKAYIHSVSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+.
What are the key properties of [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate?
[(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate has a molecular weight of 373.52 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate is sourced from PubChem (CID 72696081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).