3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline

C13H13BrN2O2S2 — CID 43255751

IUPAC3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCc3sccc3C2)c(Br)c1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-7-10(15)1-2-13(11)20(17,18)16-5-3-12-9(8-16)4-6-19-12/h1-2,4,6-7H,3,5,8,15H2
InChIKeyQQZOPYQPMTWIDM-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.84
Rot. Bonds2

About 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline

3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline (PubChem CID 43255751) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline
PubChem CID43255751
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)N2CCc3sccc3C2)c(Br)c1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-7-10(15)1-2-13(11)20(17,18)16-5-3-12-9(8-16)4-6-19-12/h1-2,4,6-7H,3,5,8,15H2
InChIKeyQQZOPYQPMTWIDM-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline (CID 43255751) is 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline is Nc1ccc(S(=O)(=O)N2CCc3sccc3C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline?
The InChIKey is QQZOPYQPMTWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c14-11-7-10(15)1-2-13(11)20(17,18)16-5-3-12-9(8-16)4-6-19-12/h1-2,4,6-7H,3,5,8,15H2.
What are the key properties of 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline?
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline has a molecular weight of 373.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)aniline is sourced from PubChem (CID 43255751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).