2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide

C25H26ClNO4S — CID 87905922

IUPAC2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide
SMILESC#CCOC(S)(C(=O)NCCc1ccc(OCC#CCC)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4S/c1-4-6-7-17-30-22-13-8-19(18-23(22)29-3)14-15-27-24(28)25(32,31-16-5-2)20-9-11-21(26)12-10-20/h2,8-13,18,32H,4,14-17H2,1,3H3,(H,27,28)
InChIKeyGRLMYZBFSAKHCK-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.23
Rot. Bonds10

About 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide (PubChem CID 87905922) has the molecular formula C25H26ClNO4S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide
PubChem CID87905922
Molecular FormulaC25H26ClNO4S
Molecular Weight472.01 g/mol
Exact Mass471.13
IUPAC Name2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide
SMILESC#CCOC(S)(C(=O)NCCc1ccc(OCC#CCC)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4S/c1-4-6-7-17-30-22-13-8-19(18-23(22)29-3)14-15-27-24(28)25(32,31-16-5-2)20-9-11-21(26)12-10-20/h2,8-13,18,32H,4,14-17H2,1,3H3,(H,27,28)
InChIKeyGRLMYZBFSAKHCK-UHFFFAOYSA-N
XLogP4.23
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.23
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-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide
CID 87905824
2-(4-chlorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]pent-4-ynamide
CID 18412026
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
CID 20627121
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405779

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide (CID 87905922) is 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide is C#CCOC(S)(C(=O)NCCc1ccc(OCC#CCC)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide?
The InChIKey is GRLMYZBFSAKHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4S/c1-4-6-7-17-30-22-13-8-19(18-23(22)29-3)14-15-27-24(28)25(32,31-16-5-2)20-9-11-21(26)12-10-20/h2,8-13,18,32H,4,14-17H2,1,3H3,(H,27,28).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide?
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide has a molecular weight of 472.01 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxy-2-sulfanylacetamide is sourced from PubChem (CID 87905922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).