(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H15ClN2O3S3 — CID 8700205

IUPAC(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C15H15ClN2O3S3/c16-13-4-6-15(23-13)24(20,21)18-9-7-17(8-10-18)14(19)5-3-12-2-1-11-22-12/h1-6,11H,7-10H2/b5-3+
InChIKeyYQOCWFAYPKOMRN-HWKANZROSA-N
MW402.95 g/mol
LogP3.01
Rot. Bonds4

About (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 8700205) has the molecular formula C15H15ClN2O3S3 and a molecular weight of 402.95 g/mol. Its IUPAC name is (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID8700205
Molecular FormulaC15H15ClN2O3S3
Molecular Weight402.95 g/mol
Exact Mass401.99
IUPAC Name(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C15H15ClN2O3S3/c16-13-4-6-15(23-13)24(20,21)18-9-7-17(8-10-18)14(19)5-3-12-2-1-11-22-12/h1-6,11H,7-10H2/b5-3+
InChIKeyYQOCWFAYPKOMRN-HWKANZROSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
(E)-1-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2446199
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510722
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 8700205) is (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is YQOCWFAYPKOMRN-HWKANZROSA-N. The full InChI is InChI=1S/C15H15ClN2O3S3/c16-13-4-6-15(23-13)24(20,21)18-9-7-17(8-10-18)14(19)5-3-12-2-1-11-22-12/h1-6,11H,7-10H2/b5-3+.
What are the key properties of (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 402.95 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 8700205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).