5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile

C12H7ClN4S2 — CID 79614476

IUPAC5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H7ClN4S2/c13-9-1-2-10-12(17-19-16-10)11(9)15-5-8-3-7(4-14)6-18-8/h1-3,6,15H,5H2
InChIKeyXPKFOGUXKYWTEJ-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.89
Rot. Bonds3

About 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79614476) has the molecular formula C12H7ClN4S2 and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79614476
Molecular FormulaC12H7ClN4S2
Molecular Weight306.80 g/mol
Exact Mass305.98
IUPAC Name5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H7ClN4S2/c13-9-1-2-10-12(17-19-16-10)11(9)15-5-8-3-7(4-14)6-18-8/h1-3,6,15H,5H2
InChIKeyXPKFOGUXKYWTEJ-UHFFFAOYSA-N
XLogP3.89
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile (CID 79614476) is 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is XPKFOGUXKYWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4S2/c13-9-1-2-10-12(17-19-16-10)11(9)15-5-8-3-7(4-14)6-18-8/h1-3,6,15H,5H2.
What are the key properties of 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 306.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).