1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one

C23H22ClNO3S2 — CID 159273449

IUPAC1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one
SMILESC/C(=N\CC(=O)c1ccc(C(=O)CC(C)C)s1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C23H22ClNO3S2/c1-13(2)9-18(26)20-7-8-21(30-20)19(27)11-25-14(3)17-12-29-23(22(17)28)15-5-4-6-16(24)10-15/h4-8,10,12-13,28H,9,11H2,1-3H3/b25-14+
InChIKeyXDLWRPYJZBXYPB-AFUMVMLFSA-N
MW460.02 g/mol
LogP6.76
Rot. Bonds8

About 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one

1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one (PubChem CID 159273449) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one
PubChem CID159273449
Molecular FormulaC23H22ClNO3S2
Molecular Weight460.02 g/mol
Exact Mass459.07
IUPAC Name1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one
SMILESC/C(=N\CC(=O)c1ccc(C(=O)CC(C)C)s1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C23H22ClNO3S2/c1-13(2)9-18(26)20-7-8-21(30-20)19(27)11-25-14(3)17-12-29-23(22(17)28)15-5-4-6-16(24)10-15/h4-8,10,12-13,28H,9,11H2,1-3H3/b25-14+
InChIKeyXDLWRPYJZBXYPB-AFUMVMLFSA-N
XLogP6.76
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
CID 58209814
1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 59693252
1-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-[3-(hydroxymethyl)phenyl]propane-2-thione
CID 58209826
4-[3-[5-[2-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 157208215
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-1-(3,4-dimethylphenyl)ethanone;carbon dioxide
CID 123289452
2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
CID 59539326
1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
CID 123764362
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
CID 73225133
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 89385246

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one (CID 159273449) is 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one is C/C(=N\CC(=O)c1ccc(C(=O)CC(C)C)s1)c1csc(-c2cccc(Cl)c2)c1O.
What is the InChIKey of 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one?
The InChIKey is XDLWRPYJZBXYPB-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-13(2)9-18(26)20-7-8-21(30-20)19(27)11-25-14(3)17-12-29-23(22(17)28)15-5-4-6-16(24)10-15/h4-8,10,12-13,28H,9,11H2,1-3H3/b25-14+.
What are the key properties of 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one?
1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one has a molecular weight of 460.02 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159273449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).