N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide

C24H25NO3S — CID 87905848

IUPACN-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide
SMILESC#CCOc1ccc(CCNC(=S)C(OCC#C)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-5-15-27-21-12-9-19(17-22(21)26-4)13-14-25-24(29)23(28-16-6-2)20-10-7-18(3)8-11-20/h1-2,7-12,17,23H,13-16H2,3-4H3,(H,25,29)
InChIKeyFFOLQNJUMZXNBL-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.87
Rot. Bonds10

About N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide

N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide (PubChem CID 87905848) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide.

Molecular Properties

Compound NameN-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide
PubChem CID87905848
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC NameN-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide
SMILESC#CCOc1ccc(CCNC(=S)C(OCC#C)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-5-15-27-21-12-9-19(17-22(21)26-4)13-14-25-24(29)23(28-16-6-2)20-10-7-18(3)8-11-20/h1-2,7-12,17,23H,13-16H2,3-4H3,(H,25,29)
InChIKeyFFOLQNJUMZXNBL-UHFFFAOYSA-N
XLogP3.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
(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
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11442156
2-(ethenylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11476256
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide?
The IUPAC name of N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide (CID 87905848) is N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide.
What is the SMILES notation for N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide?
The canonical SMILES for N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide is C#CCOc1ccc(CCNC(=S)C(OCC#C)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide?
The InChIKey is FFOLQNJUMZXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-5-15-27-21-12-9-19(17-22(21)26-4)13-14-25-24(29)23(28-16-6-2)20-10-7-18(3)8-11-20/h1-2,7-12,17,23H,13-16H2,3-4H3,(H,25,29).
What are the key properties of N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide?
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide has a molecular weight of 407.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide is sourced from PubChem (CID 87905848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).