methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

C16H15N3O3S — CID 42138573

IUPACmethyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCn1ccc(C(=O)Nc2c(C(=O)OC)sc3ccccc23)n1
InChIInChI=1S/C16H15N3O3S/c1-3-19-9-8-11(18-19)15(20)17-13-10-6-4-5-7-12(10)23-14(13)16(21)22-2/h4-9H,3H2,1-2H3,(H,17,20)
InChIKeyGFWILQLTPDGTTN-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.16
Rot. Bonds4

About methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 42138573) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID42138573
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCn1ccc(C(=O)Nc2c(C(=O)OC)sc3ccccc23)n1
InChIInChI=1S/C16H15N3O3S/c1-3-19-9-8-11(18-19)15(20)17-13-10-6-4-5-7-12(10)23-14(13)16(21)22-2/h4-9H,3H2,1-2H3,(H,17,20)
InChIKeyGFWILQLTPDGTTN-UHFFFAOYSA-N
XLogP3.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 42138573) is methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is CCn1ccc(C(=O)Nc2c(C(=O)OC)sc3ccccc23)n1.
What is the InChIKey of methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GFWILQLTPDGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-19-9-8-11(18-19)15(20)17-13-10-6-4-5-7-12(10)23-14(13)16(21)22-2/h4-9H,3H2,1-2H3,(H,17,20).
What are the key properties of methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 42138573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).