2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide

C20H18ClN3O4S2 — CID 59539326

IUPAC2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCCO)s1)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H18ClN3O4S2/c1-11(14-10-29-18(17(14)26)12-2-4-13(21)5-3-12)23-24-20(28)16-7-6-15(30-16)19(27)22-8-9-25/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,24,28)/b23-11+
InChIKeyJCCVDMDQOUIYQI-FOKLQQMPSA-N
MW463.97 g/mol
LogP3.71
Rot. Bonds7

About 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide

2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide (PubChem CID 59539326) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
PubChem CID59539326
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCCO)s1)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H18ClN3O4S2/c1-11(14-10-29-18(17(14)26)12-2-4-13(21)5-3-12)23-24-20(28)16-7-6-15(30-16)19(27)22-8-9-25/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,24,28)/b23-11+
InChIKeyJCCVDMDQOUIYQI-FOKLQQMPSA-N
XLogP3.71
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide
CID 78101785
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
CID 73225133
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
5-N-[[4-[2-[bis(2-hydroxyethyl)amino]ethylcarbamoyl]phenyl]methyl]-2-N-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 78107502
2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 73224891
2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 87263071
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide
CID 73225214
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide
CID 88852719

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide (CID 59539326) is 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NCCO)s1)c1csc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide?
The InChIKey is JCCVDMDQOUIYQI-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-11(14-10-29-18(17(14)26)12-2-4-13(21)5-3-12)23-24-20(28)16-7-6-15(30-16)19(27)22-8-9-25/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,24,28)/b23-11+.
What are the key properties of 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide?
2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide has a molecular weight of 463.97 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 59539326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).