methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C16H18N4O4S — CID 50956520

IUPACmethyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1NC(C)=O)C2
InChIInChI=1S/C16H18N4O4S/c1-10(21)17-12-4-7-25-14(12)15(22)19-5-3-6-20-11(9-19)8-13(18-20)16(23)24-2/h4,7-8H,3,5-6,9H2,1-2H3,(H,17,21)
InChIKeyNKFWYQOFKPHNKG-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.74
Rot. Bonds3

About methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50956520) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50956520
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Namemethyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1NC(C)=O)C2
InChIInChI=1S/C16H18N4O4S/c1-10(21)17-12-4-7-25-14(12)15(22)19-5-3-6-20-11(9-19)8-13(18-20)16(23)24-2/h4,7-8H,3,5-6,9H2,1-2H3,(H,17,21)
InChIKeyNKFWYQOFKPHNKG-UHFFFAOYSA-N
XLogP1.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50956520) is methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)c1sccc1NC(C)=O)C2.
What is the InChIKey of methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is NKFWYQOFKPHNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10(21)17-12-4-7-25-14(12)15(22)19-5-3-6-20-11(9-19)8-13(18-20)16(23)24-2/h4,7-8H,3,5-6,9H2,1-2H3,(H,17,21).
What are the key properties of methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-acetamidothiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50956520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).