1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide

C29H32N2O6S — CID 19233564

IUPAC1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1cccs1
InChIInChI=1S/C29H32N2O6S/c1-4-36-21-13-8-6-11-18(21)30-27(33)24-20(32)17-29(3,35)26(25(24)23-15-10-16-38-23)28(34)31-19-12-7-9-14-22(19)37-5-2/h6-16,24-26,35H,4-5,17H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyYGJFGXRXONXKBW-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.86
Rot. Bonds9

About 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide (PubChem CID 19233564) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide
PubChem CID19233564
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide
SMILESCCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1cccs1
InChIInChI=1S/C29H32N2O6S/c1-4-36-21-13-8-6-11-18(21)30-27(33)24-20(32)17-29(3,35)26(25(24)23-15-10-16-38-23)28(34)31-19-12-7-9-14-22(19)37-5-2/h6-16,24-26,35H,4-5,17H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyYGJFGXRXONXKBW-UHFFFAOYSA-N
XLogP4.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-pyridin-4-ylcyclohexane-1,3-dicarboxamide
CID 19233452
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
2-[4-(dimethylamino)phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233991
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 19233396
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233413
2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233536
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233934
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233811
(1S,2S,3R,4S)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxamide
CID 26412554
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224897
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19224800

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide (CID 19233564) is 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1cccs1.
What is the InChIKey of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide?
The InChIKey is YGJFGXRXONXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-4-36-21-13-8-6-11-18(21)30-27(33)24-20(32)17-29(3,35)26(25(24)23-15-10-16-38-23)28(34)31-19-12-7-9-14-22(19)37-5-2/h6-16,24-26,35H,4-5,17H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-2-thiophen-2-ylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).