4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one

C10H11ClN2O2S — CID 62896852

IUPAC4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)s2)CCCN1
InChIInChI=1S/C10H11ClN2O2S/c11-8-3-2-7(16-8)10(15)13-5-1-4-12-9(14)6-13/h2-3H,1,4-6H2,(H,12,14)
InChIKeySVLSZCSPLKIOBV-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.36
Rot. Bonds1

About 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one

4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896852) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
PubChem CID62896852
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)s2)CCCN1
InChIInChI=1S/C10H11ClN2O2S/c11-8-3-2-7(16-8)10(15)13-5-1-4-12-9(14)6-13/h2-3H,1,4-6H2,(H,12,14)
InChIKeySVLSZCSPLKIOBV-UHFFFAOYSA-N
XLogP1.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one (CID 62896852) is 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(Cl)s2)CCCN1.
What is the InChIKey of 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is SVLSZCSPLKIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-8-3-2-7(16-8)10(15)13-5-1-4-12-9(14)6-13/h2-3H,1,4-6H2,(H,12,14).
What are the key properties of 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one?
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 258.73 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).