4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole

C19H15N3O2S3 — CID 22108217

IUPAC4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C19H15N3O2S3/c23-27(24,17-8-4-7-15-18(17)21-26-20-15)22-11-9-16-14(10-12-25-16)19(22)13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2
InChIKeyJQSGWBRAKVFVRQ-UHFFFAOYSA-N
MW413.55 g/mol
LogP4.09
Rot. Bonds3

About 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole

4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole (PubChem CID 22108217) has the molecular formula C19H15N3O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole
PubChem CID22108217
Molecular FormulaC19H15N3O2S3
Molecular Weight413.55 g/mol
Exact Mass413.03
IUPAC Name4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C19H15N3O2S3/c23-27(24,17-8-4-7-15-18(17)21-26-20-15)22-11-9-16-14(10-12-25-16)19(22)13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2
InChIKeyJQSGWBRAKVFVRQ-UHFFFAOYSA-N
XLogP4.09
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole (CID 22108217) is 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole?
The InChIKey is JQSGWBRAKVFVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S3/c23-27(24,17-8-4-7-15-18(17)21-26-20-15)22-11-9-16-14(10-12-25-16)19(22)13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2.
What are the key properties of 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole?
4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole has a molecular weight of 413.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 22108217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).