3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C17H24ClN3O3S — CID 87054819

IUPAC3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(Cl)s3)CC2)C1=O
InChIInChI=1S/C17H24ClN3O3S/c1-24-12-11-21-8-5-13(16(21)22)19-6-2-7-20(10-9-19)17(23)14-3-4-15(18)25-14/h3-4,13H,2,5-12H2,1H3
InChIKeyCEYGVUIYAFYKIK-UHFFFAOYSA-N
MW385.92 g/mol
LogP1.80
Rot. Bonds5

About 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 87054819) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID87054819
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(Cl)s3)CC2)C1=O
InChIInChI=1S/C17H24ClN3O3S/c1-24-12-11-21-8-5-13(16(21)22)19-6-2-7-20(10-9-19)17(23)14-3-4-15(18)25-14/h3-4,13H,2,5-12H2,1H3
InChIKeyCEYGVUIYAFYKIK-UHFFFAOYSA-N
XLogP1.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 87054819) is 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccc(Cl)s3)CC2)C1=O.
What is the InChIKey of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is CEYGVUIYAFYKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-24-12-11-21-8-5-13(16(21)22)19-6-2-7-20(10-9-19)17(23)14-3-4-15(18)25-14/h3-4,13H,2,5-12H2,1H3.
What are the key properties of 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 385.92 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).