2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide

C22H24FNO4S — CID 87905824

IUPAC2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(S)(OCC)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO4S/c1-4-14-27-19-11-6-16(15-20(19)26-3)12-13-24-21(25)22(29,28-5-2)17-7-9-18(23)10-8-17/h1,6-11,15,29H,5,12-14H2,2-3H3,(H,24,25)
InChIKeyZFOFRADHGCLTKK-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.32
Rot. Bonds10

About 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide

2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide (PubChem CID 87905824) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound Name2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide
PubChem CID87905824
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(S)(OCC)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO4S/c1-4-14-27-19-11-6-16(15-20(19)26-3)12-13-24-21(25)22(29,28-5-2)17-7-9-18(23)10-8-17/h1,6-11,15,29H,5,12-14H2,2-3H3,(H,24,25)
InChIKeyZFOFRADHGCLTKK-UHFFFAOYSA-N
XLogP3.32
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide
CID 87905922
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
(2S)-4-(4-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258695
2-(4-chlorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]pent-4-ynamide
CID 18412026
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87499671
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87499700
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide?
The IUPAC name of 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide (CID 87905824) is 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide is C#CCOc1ccc(CCNC(=O)C(S)(OCC)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide?
The InChIKey is ZFOFRADHGCLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-4-14-27-19-11-6-16(15-20(19)26-3)12-13-24-21(25)22(29,28-5-2)17-7-9-18(23)10-8-17/h1,6-11,15,29H,5,12-14H2,2-3H3,(H,24,25).
What are the key properties of 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide?
2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide has a molecular weight of 417.50 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 87905824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).