(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide

C23H39NOS — CID 10571662

IUPAC(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=S)N[C@H](C)CO
InChIInChI=1S/C23H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1
InChIKeyYXUBMIPIMPHDIW-FQPARAGTSA-N
MW377.64 g/mol
LogP6.43
Rot. Bonds16

About (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide

(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide (PubChem CID 10571662) has the molecular formula C23H39NOS and a molecular weight of 377.64 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide
PubChem CID10571662
Molecular FormulaC23H39NOS
Molecular Weight377.64 g/mol
Exact Mass377.28
IUPAC Name(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=S)N[C@H](C)CO
InChIInChI=1S/C23H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1
InChIKeyYXUBMIPIMPHDIW-FQPARAGTSA-N
XLogP6.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide?
The IUPAC name of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide (CID 10571662) is (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide?
The canonical SMILES for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=S)N[C@H](C)CO.
What is the InChIKey of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide?
The InChIKey is YXUBMIPIMPHDIW-FQPARAGTSA-N. The full InChI is InChI=1S/C23H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1.
What are the key properties of (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide?
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide has a molecular weight of 377.64 g/mol, XLogP of 6.43, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenethioamide is sourced from PubChem (CID 10571662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).