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

C16H19N3O3S — CID 841820

IUPACmethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1
InChIInChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-2)10-6-4-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20)
InChIKeyLFOSWTDPJRFJKT-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.88
Rot. Bonds4

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

methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 841820) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID841820
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1
InChIInChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-2)10-6-4-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20)
InChIKeyLFOSWTDPJRFJKT-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 841820) is methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)n1.
What is the InChIKey of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LFOSWTDPJRFJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-2)10-6-4-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20).
What are the key properties of methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 841820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).