5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine

C11H7Cl2N3S2 — CID 43740931

IUPAC5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1cccs1
InChIInChI=1S/C11H7Cl2N3S2/c12-7-4-8(13)10-11(16-18-15-10)9(7)14-5-6-2-1-3-17-6/h1-4,14H,5H2
InChIKeyVQJUIRYVFWRSNL-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.67
Rot. Bonds3

About 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740931) has the molecular formula C11H7Cl2N3S2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID43740931
Molecular FormulaC11H7Cl2N3S2
Molecular Weight316.24 g/mol
Exact Mass314.95
IUPAC Name5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1cccs1
InChIInChI=1S/C11H7Cl2N3S2/c12-7-4-8(13)10-11(16-18-15-10)9(7)14-5-6-2-1-3-17-6/h1-4,14H,5H2
InChIKeyVQJUIRYVFWRSNL-UHFFFAOYSA-N
XLogP4.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine (CID 43740931) is 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine is Clc1cc(Cl)c2nsnc2c1NCc1cccs1.
What is the InChIKey of 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is VQJUIRYVFWRSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3S2/c12-7-4-8(13)10-11(16-18-15-10)9(7)14-5-6-2-1-3-17-6/h1-4,14H,5H2.
What are the key properties of 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 316.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).