1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride

C22H23ClN2O3S3 — CID 24737319

IUPAC1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cccs1)N1CCCN(Cc2cc3cc(-c4ccsc4)ccc3o2)CC1
InChIInChI=1S/C22H22N2O3S3.ClH/c25-30(26,22-3-1-11-29-22)24-8-2-7-23(9-10-24)15-20-14-19-13-17(4-5-21(19)27-20)18-6-12-28-16-18;/h1,3-6,11-14,16H,2,7-10,15H2;1H
InChIKeyBHAQWLOWHJWBJG-UHFFFAOYSA-N
MW495.09 g/mol
LogP5.54
Rot. Bonds5

About 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride

1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride (PubChem CID 24737319) has the molecular formula C22H23ClN2O3S3 and a molecular weight of 495.09 g/mol. Its IUPAC name is 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride
PubChem CID24737319
Molecular FormulaC22H23ClN2O3S3
Molecular Weight495.09 g/mol
Exact Mass494.06
IUPAC Name1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(c1cccs1)N1CCCN(Cc2cc3cc(-c4ccsc4)ccc3o2)CC1
InChIInChI=1S/C22H22N2O3S3.ClH/c25-30(26,22-3-1-11-29-22)24-8-2-7-23(9-10-24)15-20-14-19-13-17(4-5-21(19)27-20)18-6-12-28-16-18;/h1,3-6,11-14,16H,2,7-10,15H2;1H
InChIKeyBHAQWLOWHJWBJG-UHFFFAOYSA-N
XLogP5.54
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride with MolForge

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Related Compounds

1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 24736176
1-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]ethanone
CID 24736200
1-[2-(4-fluorophenoxy)ethyl]-4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane
CID 24737337
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24737285
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
2-thiophen-3-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 8687190
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 3720770
2-propan-2-yl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110395954

Frequently Asked Questions

What is the IUPAC name of 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride (CID 24737319) is 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride is Cl.O=S(=O)(c1cccs1)N1CCCN(Cc2cc3cc(-c4ccsc4)ccc3o2)CC1.
What is the InChIKey of 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is BHAQWLOWHJWBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S3.ClH/c25-30(26,22-3-1-11-29-22)24-8-2-7-23(9-10-24)15-20-14-19-13-17(4-5-21(19)27-20)18-6-12-28-16-18;/h1,3-6,11-14,16H,2,7-10,15H2;1H.
What are the key properties of 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride?
1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 495.09 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 24737319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).