methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

C15H14Cl2N2O5S3 — CID 55430479

IUPACmethyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1
InChIInChI=1S/C15H14Cl2N2O5S3/c1-24-15(21)9-6-12(25-8-9)27(22,23)19-4-2-18(3-5-19)14(20)10-7-11(16)26-13(10)17/h6-8H,2-5H2,1H3
InChIKeyQRBDQMZYLOTZBM-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.05
Rot. Bonds4

About methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate

methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (PubChem CID 55430479) has the molecular formula C15H14Cl2N2O5S3 and a molecular weight of 469.39 g/mol. Its IUPAC name is methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
PubChem CID55430479
Molecular FormulaC15H14Cl2N2O5S3
Molecular Weight469.39 g/mol
Exact Mass467.94
IUPAC Namemethyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1
InChIInChI=1S/C15H14Cl2N2O5S3/c1-24-15(21)9-6-12(25-8-9)27(22,23)19-4-2-18(3-5-19)14(20)10-7-11(16)26-13(10)17/h6-8H,2-5H2,1H3
InChIKeyQRBDQMZYLOTZBM-UHFFFAOYSA-N
XLogP3.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[4-(2-bromobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55430428
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CID 46542126
4-(2,5-dichlorothiophene-3-carbonyl)piperazine-1-sulfonamide
CID 95979713
methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55607493
methyl 5-[4-[4-(4-methylphenyl)butanoyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55772291
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
methyl 5-[4-(4-phenyloxane-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55667992
methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
methyl 5-[4-(1-propanoylpiperidine-2-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55965649
(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
methyl 5-chlorosulfonylthiophene-3-carboxylate
CID 43414198

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate (CID 55430479) is methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)c1.
What is the InChIKey of methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
The InChIKey is QRBDQMZYLOTZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5S3/c1-24-15(21)9-6-12(25-8-9)27(22,23)19-4-2-18(3-5-19)14(20)10-7-11(16)26-13(10)17/h6-8H,2-5H2,1H3.
What are the key properties of methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate?
methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate has a molecular weight of 469.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2,5-dichlorothiophene-3-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 55430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).