methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O3S — CID 5184313

IUPACmethyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)OC)C1
InChIInChI=1S/C21H26N2O3S/c1-5-21(2,3)14-6-7-15-16(12-14)27-19(17(15)20(25)26-4)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24)
InChIKeyIBFOBWKCDCVJSB-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.72
Rot. Bonds5

About methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5184313) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5184313
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)OC)C1
InChIInChI=1S/C21H26N2O3S/c1-5-21(2,3)14-6-7-15-16(12-14)27-19(17(15)20(25)26-4)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24)
InChIKeyIBFOBWKCDCVJSB-UHFFFAOYSA-N
XLogP4.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618
cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27527394
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
2-[(4-tert-butylbenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3311558
methyl 6-(2-methylbutan-2-yl)-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3637662
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 2862579
methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40733088
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5184313) is methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IBFOBWKCDCVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-21(2,3)14-6-7-15-16(12-14)27-19(17(15)20(25)26-4)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 methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-(2-methylbutan-2-yl)-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, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5184313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).