methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H31N3O4S3 — CID 17265838

IUPACmethyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3sc(C)c(C)c3C(=O)OC)CC2)cc1
InChIInChI=1S/C23H31N3O4S3/c1-5-6-7-18-8-10-19(11-9-18)33(28,29)26-14-12-25(13-15-26)23(31)24-21-20(22(27)30-4)16(2)17(3)32-21/h8-11H,5-7,12-15H2,1-4H3,(H,24,31)
InChIKeyIQPMBKAOCYIDOJ-UHFFFAOYSA-N
MW509.72 g/mol
LogP4.20
Rot. Bonds7

About methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 17265838) has the molecular formula C23H31N3O4S3 and a molecular weight of 509.72 g/mol. Its IUPAC name is methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID17265838
Molecular FormulaC23H31N3O4S3
Molecular Weight509.72 g/mol
Exact Mass509.15
IUPAC Namemethyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3sc(C)c(C)c3C(=O)OC)CC2)cc1
InChIInChI=1S/C23H31N3O4S3/c1-5-6-7-18-8-10-19(11-9-18)33(28,29)26-14-12-25(13-15-26)23(31)24-21-20(22(27)30-4)16(2)17(3)32-21/h8-11H,5-7,12-15H2,1-4H3,(H,24,31)
InChIKeyIQPMBKAOCYIDOJ-UHFFFAOYSA-N
XLogP4.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3686007
ethyl 2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19711692
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
ethyl 4-[4-[[5-(1,3-benzodioxol-5-ylmethyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3287713
[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 25237055
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 17265838) is methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCCc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3sc(C)c(C)c3C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IQPMBKAOCYIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S3/c1-5-6-7-18-8-10-19(11-9-18)33(28,29)26-14-12-25(13-15-26)23(31)24-21-20(22(27)30-4)16(2)17(3)32-21/h8-11H,5-7,12-15H2,1-4H3,(H,24,31).
What are the key properties of methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-butylphenyl)sulfonylpiperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 17265838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).