4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one

C19H18O3S3 — CID 101095190

IUPAC4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one
SMILESCc1ccc(-c2ccc(C(=O)CCCS(=O)(=O)c3ccccc3)s2)s1
InChIInChI=1S/C19H18O3S3/c1-14-9-10-18(23-14)19-12-11-17(24-19)16(20)8-5-13-25(21,22)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyDYSMBCOMAFBFIB-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.22
Rot. Bonds7

About 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one

4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one (PubChem CID 101095190) has the molecular formula C19H18O3S3 and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one
PubChem CID101095190
Molecular FormulaC19H18O3S3
Molecular Weight390.55 g/mol
Exact Mass390.04
IUPAC Name4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one
SMILESCc1ccc(-c2ccc(C(=O)CCCS(=O)(=O)c3ccccc3)s2)s1
InChIInChI=1S/C19H18O3S3/c1-14-9-10-18(23-14)19-12-11-17(24-19)16(20)8-5-13-25(21,22)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyDYSMBCOMAFBFIB-UHFFFAOYSA-N
XLogP5.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
7-(benzenesulfonyl)heptanoic acid
CID 70396928
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 8942550
4-(benzenesulfonyl)-N-(2,3-dimethylphenyl)butanamide
CID 41273173
(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
CID 10868785
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
4-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823704
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one?
The IUPAC name of 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one (CID 101095190) is 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one is Cc1ccc(-c2ccc(C(=O)CCCS(=O)(=O)c3ccccc3)s2)s1.
What is the InChIKey of 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one?
The InChIKey is DYSMBCOMAFBFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S3/c1-14-9-10-18(23-14)19-12-11-17(24-19)16(20)8-5-13-25(21,22)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one?
4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one has a molecular weight of 390.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one is sourced from PubChem (CID 101095190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).