[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone

C14H9ClN2OS2 — CID 65475897

IUPAC[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESO=C(c1ccc(-c2c(Cl)ccc3nsnc23)s1)C1CC1
InChIInChI=1S/C14H9ClN2OS2/c15-8-3-4-9-13(17-20-16-9)12(8)10-5-6-11(19-10)14(18)7-1-2-7/h3-7H,1-2H2
InChIKeyAQUCNKZFLUMBME-UHFFFAOYSA-N
MW320.83 g/mol
LogP4.67
Rot. Bonds3

About [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone

[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone (PubChem CID 65475897) has the molecular formula C14H9ClN2OS2 and a molecular weight of 320.83 g/mol. Its IUPAC name is [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone
PubChem CID65475897
Molecular FormulaC14H9ClN2OS2
Molecular Weight320.83 g/mol
Exact Mass319.98
IUPAC Name[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone
SMILESO=C(c1ccc(-c2c(Cl)ccc3nsnc23)s1)C1CC1
InChIInChI=1S/C14H9ClN2OS2/c15-8-3-4-9-13(17-20-16-9)12(8)10-5-6-11(19-10)14(18)7-1-2-7/h3-7H,1-2H2
InChIKeyAQUCNKZFLUMBME-UHFFFAOYSA-N
XLogP4.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone (CID 65475897) is [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone is O=C(c1ccc(-c2c(Cl)ccc3nsnc23)s1)C1CC1.
What is the InChIKey of [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone?
The InChIKey is AQUCNKZFLUMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS2/c15-8-3-4-9-13(17-20-16-9)12(8)10-5-6-11(19-10)14(18)7-1-2-7/h3-7H,1-2H2.
What are the key properties of [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone?
[5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone has a molecular weight of 320.83 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 65475897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).