1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one

C14H15N3O2S — CID 62045906

IUPAC1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2sccc2-n2cccc2)CCN1
InChIInChI=1S/C14H15N3O2S/c18-12-3-8-17(9-5-15-12)14(19)13-11(4-10-20-13)16-6-1-2-7-16/h1-2,4,6-7,10H,3,5,8-9H2,(H,15,18)
InChIKeyMIPPQHVWNQBTKX-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.50
Rot. Bonds2

About 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one

1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 62045906) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one
PubChem CID62045906
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2sccc2-n2cccc2)CCN1
InChIInChI=1S/C14H15N3O2S/c18-12-3-8-17(9-5-15-12)14(19)13-11(4-10-20-13)16-6-1-2-7-16/h1-2,4,6-7,10H,3,5,8-9H2,(H,15,18)
InChIKeyMIPPQHVWNQBTKX-UHFFFAOYSA-N
XLogP1.50
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one (CID 62045906) is 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2sccc2-n2cccc2)CCN1.
What is the InChIKey of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is MIPPQHVWNQBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-12-3-8-17(9-5-15-12)14(19)13-11(4-10-20-13)16-6-1-2-7-16/h1-2,4,6-7,10H,3,5,8-9H2,(H,15,18).
What are the key properties of 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one?
1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 289.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrol-1-ylthiophene-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62045906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).