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

C17H18N2O3S — CID 701850

IUPACethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-7-3-4-8-13(12)23-16(14)19-15(20)11-6-5-9-18-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyKWJSVZXQWFVHQO-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.45
Rot. Bonds4

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

ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 701850) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID701850
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-7-3-4-8-13(12)23-16(14)19-15(20)11-6-5-9-18-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyKWJSVZXQWFVHQO-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 738459
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CID 5336330
2-[(3-pyridinylcarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 880938
Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
ethyl 6,6-dimethyl-2-(2-pyridylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylate
CID 15955373
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)nicotinamide
CID 722715
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)isonicotinamide
CID 764010
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Methyl 3-amino-2-carbamoyl-6-methyl-4-(pyridin-4-yl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
CID 4646649
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1296836
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 701850) is ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KWJSVZXQWFVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-7-3-4-8-13(12)23-16(14)19-15(20)11-6-5-9-18-10-11/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20).
What are the key properties of ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 701850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).