2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide

C24H27NO2S — CID 121131582

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C24H27NO2S/c1-4-9-21-10-5-6-11-23(21)27-17-8-7-16-25-24(26)18-20-12-14-22(15-13-20)28-19(2)3/h4-6,10-15,19H,1,9,16-18H2,2-3H3,(H,25,26)
InChIKeyMZMPTQPIAPPCHQ-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.66
Rot. Bonds9

About 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide (PubChem CID 121131582) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
PubChem CID121131582
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C24H27NO2S/c1-4-9-21-10-5-6-11-23(21)27-17-8-7-16-25-24(26)18-20-12-14-22(15-13-20)28-19(2)3/h4-6,10-15,19H,1,9,16-18H2,2-3H3,(H,25,26)
InChIKeyMZMPTQPIAPPCHQ-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90575655
2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 90576981
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576963
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide (CID 121131582) is 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide is C=CCc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
The InChIKey is MZMPTQPIAPPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-9-21-10-5-6-11-23(21)27-17-8-7-16-25-24(26)18-20-12-14-22(15-13-20)28-19(2)3/h4-6,10-15,19H,1,9,16-18H2,2-3H3,(H,25,26).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide has a molecular weight of 393.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide is sourced from PubChem (CID 121131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).