2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C14H13N3O3S — CID 102921381

IUPAC2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cncnc1
InChIInChI=1S/C14H13N3O3S/c18-12(8-5-15-7-16-6-8)17-13-11(14(19)20)9-3-1-2-4-10(9)21-13/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyFTCYIZWXXWARLE-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.37
Rot. Bonds3

About 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 102921381) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID102921381
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cncnc1
InChIInChI=1S/C14H13N3O3S/c18-12(8-5-15-7-16-6-8)17-13-11(14(19)20)9-3-1-2-4-10(9)21-13/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyFTCYIZWXXWARLE-UHFFFAOYSA-N
XLogP2.37
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859093
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759988
2-(1,3-thiazole-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 63023194
2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 760014
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859200
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 119351514
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 102921381) is 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cncnc1.
What is the InChIKey of 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is FTCYIZWXXWARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-12(8-5-15-7-16-6-8)17-13-11(14(19)20)9-3-1-2-4-10(9)21-13/h5-7H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 102921381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).