5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine

C14H11Cl2N3S2 — CID 82011101

IUPAC5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc2c(s1)CCCC2Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C14H11Cl2N3S2/c15-8-4-5-10-14(19-21-18-10)13(8)17-9-2-1-3-11-7(9)6-12(16)20-11/h4-6,9,17H,1-3H2
InChIKeyCBPPDTYELOITEW-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.55
Rot. Bonds2

About 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 82011101) has the molecular formula C14H11Cl2N3S2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID82011101
Molecular FormulaC14H11Cl2N3S2
Molecular Weight356.30 g/mol
Exact Mass354.98
IUPAC Name5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc2c(s1)CCCC2Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C14H11Cl2N3S2/c15-8-4-5-10-14(19-21-18-10)13(8)17-9-2-1-3-11-7(9)6-12(16)20-11/h4-6,9,17H,1-3H2
InChIKeyCBPPDTYELOITEW-UHFFFAOYSA-N
XLogP5.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine (CID 82011101) is 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine is Clc1cc2c(s1)CCCC2Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is CBPPDTYELOITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S2/c15-8-4-5-10-14(19-21-18-10)13(8)17-9-2-1-3-11-7(9)6-12(16)20-11/h4-6,9,17H,1-3H2.
What are the key properties of 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 356.30 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 82011101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).