ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C26H27NO5S — CID 28693481

IUPACethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27NO5S/c1-4-32-26(29)23-20(18-10-9-16-7-5-6-8-17(16)13-18)15-33-25(23)27-24(28)19-11-12-21(30-2)22(14-19)31-3/h9-15H,4-8H2,1-3H3,(H,27,28)
InChIKeyRBNVQYWXFHDSMX-UHFFFAOYSA-N
MW465.57 g/mol
LogP5.74
Rot. Bonds7

About ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 28693481) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
PubChem CID28693481
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Nameethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27NO5S/c1-4-32-26(29)23-20(18-10-9-16-7-5-6-8-17(16)13-18)15-33-25(23)27-24(28)19-11-12-21(30-2)22(14-19)31-3/h9-15H,4-8H2,1-3H3,(H,27,28)
InChIKeyRBNVQYWXFHDSMX-UHFFFAOYSA-N
XLogP5.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[(4-methoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226502
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693490
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693540
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458
ethyl 2-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 3530651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 28693481) is ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
The InChIKey is RBNVQYWXFHDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-4-32-26(29)23-20(18-10-9-16-7-5-6-8-17(16)13-18)15-33-25(23)27-24(28)19-11-12-21(30-2)22(14-19)31-3/h9-15H,4-8H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 28693481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).