ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O3S — CID 2898618

IUPACethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H26N2O3S/c1-5-26-20(25)17-15-7-6-14(21(2,3)4)12-16(15)27-19(17)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24)
InChIKeyDXEXNLXWWMEKON-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.72
Rot. Bonds4

About ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2898618) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2898618
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H26N2O3S/c1-5-26-20(25)17-15-7-6-14(21(2,3)4)12-16(15)27-19(17)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24)
InChIKeyDXEXNLXWWMEKON-UHFFFAOYSA-N
XLogP4.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
ethyl (6R)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991296
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
ethyl 6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4607737
ethyl 6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3957023
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022
ethyl 6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862745
ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437
ethyl 6-tert-butyl-2-(2-methylpentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095152

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2898618) is ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DXEXNLXWWMEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-26-20(25)17-15-7-6-14(21(2,3)4)12-16(15)27-19(17)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24).
What are the key properties of ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2898618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).