ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H19N3O3S — CID 831280

IUPACethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCC2
InChIInChI=1S/C16H19N3O3S/c1-3-22-16(21)13-10-6-4-5-7-12(10)23-15(13)18-14(20)11-8-9-17-19(11)2/h8-9H,3-7H2,1-2H3,(H,18,20)
InChIKeyXRBGILQEHODSON-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.79
Rot. Bonds4

About ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 831280) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID831280
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCC2
InChIInChI=1S/C16H19N3O3S/c1-3-22-16(21)13-10-6-4-5-7-12(10)23-15(13)18-14(20)11-8-9-17-19(11)2/h8-9H,3-7H2,1-2H3,(H,18,20)
InChIKeyXRBGILQEHODSON-UHFFFAOYSA-N
XLogP2.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 831280) is ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XRBGILQEHODSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-22-16(21)13-10-6-4-5-7-12(10)23-15(13)18-14(20)11-8-9-17-19(11)2/h8-9H,3-7H2,1-2H3,(H,18,20).
What are the key properties of ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 831280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).