2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide

C23H21Cl2NO3S — CID 23446799

IUPAC2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(SCC#C)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C23H21Cl2NO3S/c1-4-12-29-20-9-6-16(14-21(20)28-3)10-11-26-23(27)22(30-13-5-2)17-7-8-18(24)19(25)15-17/h1-2,6-9,14-15,22H,10-13H2,3H3,(H,26,27)
InChIKeyCYQDPTOWUCQSSW-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.78
Rot. Bonds10

About 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide

2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide (PubChem CID 23446799) has the molecular formula C23H21Cl2NO3S and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide
PubChem CID23446799
Molecular FormulaC23H21Cl2NO3S
Molecular Weight462.40 g/mol
Exact Mass461.06
IUPAC Name2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(SCC#C)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C23H21Cl2NO3S/c1-4-12-29-20-9-6-16(14-21(20)28-3)10-11-26-23(27)22(30-13-5-2)17-7-8-18(24)19(25)15-17/h1-2,6-9,14-15,22H,10-13H2,3H3,(H,26,27)
InChIKeyCYQDPTOWUCQSSW-UHFFFAOYSA-N
XLogP4.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
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-propan-2-yloxyacetamide
CID 45271214
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-hydroxyacetamide
CID 54368713
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
(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
2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258547
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
(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 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide (CID 23446799) is 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide is C#CCOc1ccc(CCNC(=O)C(SCC#C)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide?
The InChIKey is CYQDPTOWUCQSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO3S/c1-4-12-29-20-9-6-16(14-21(20)28-3)10-11-26-23(27)22(30-13-5-2)17-7-8-18(24)19(25)15-17/h1-2,6-9,14-15,22H,10-13H2,3H3,(H,26,27).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide?
2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide has a molecular weight of 462.40 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynylsulfanylacetamide is sourced from PubChem (CID 23446799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).