4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride

C18H18Cl3N3O2S2 — CID 10412811

IUPAC4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cc2c(N3CCCNCC3)nccc2s1
InChIInChI=1S/C18H17Cl2N3O2S2.ClH/c19-14-3-2-12(10-15(14)20)27(24,25)17-11-13-16(26-17)4-6-22-18(13)23-8-1-5-21-7-9-23;/h2-4,6,10-11,21H,1,5,7-9H2;1H
InChIKeyBQQVTDSYCBYSLU-UHFFFAOYSA-N
MW478.85 g/mol
LogP4.66
Rot. Bonds3

About 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride

4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride (PubChem CID 10412811) has the molecular formula C18H18Cl3N3O2S2 and a molecular weight of 478.85 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride
PubChem CID10412811
Molecular FormulaC18H18Cl3N3O2S2
Molecular Weight478.85 g/mol
Exact Mass476.99
IUPAC Name4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cc2c(N3CCCNCC3)nccc2s1
InChIInChI=1S/C18H17Cl2N3O2S2.ClH/c19-14-3-2-12(10-15(14)20)27(24,25)17-11-13-16(26-17)4-6-22-18(13)23-8-1-5-21-7-9-23;/h2-4,6,10-11,21H,1,5,7-9H2;1H
InChIKeyBQQVTDSYCBYSLU-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride (CID 10412811) is 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride is Cl.O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cc2c(N3CCCNCC3)nccc2s1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride?
The InChIKey is BQQVTDSYCBYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2.ClH/c19-14-3-2-12(10-15(14)20)27(24,25)17-11-13-16(26-17)4-6-22-18(13)23-8-1-5-21-7-9-23;/h2-4,6,10-11,21H,1,5,7-9H2;1H.
What are the key properties of 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride?
4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride has a molecular weight of 478.85 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)sulfonylthieno[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 10412811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).