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

C15H13N3O3S — CID 25284692

IUPACmethyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccn(C)n1
InChIInChI=1S/C15H13N3O3S/c1-18-8-7-10(17-18)14(19)16-12-9-5-3-4-6-11(9)22-13(12)15(20)21-2/h3-8H,1-2H3,(H,16,19)
InChIKeyYKHHOLVRNIUMIE-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.67
Rot. Bonds3

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

methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 25284692) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID25284692
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccn(C)n1
InChIInChI=1S/C15H13N3O3S/c1-18-8-7-10(17-18)14(19)16-12-9-5-3-4-6-11(9)22-13(12)15(20)21-2/h3-8H,1-2H3,(H,16,19)
InChIKeyYKHHOLVRNIUMIE-UHFFFAOYSA-N
XLogP2.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 25284692) is methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccn(C)n1.
What is the InChIKey of methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is YKHHOLVRNIUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-18-8-7-10(17-18)14(19)16-12-9-5-3-4-6-11(9)22-13(12)15(20)21-2/h3-8H,1-2H3,(H,16,19).
What are the key properties of methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpyrazole-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 25284692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).