[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

C31H33N5O5S2 — CID 67043831

IUPAC[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21
InChIInChI=1S/C31H33N5O5S2/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28/h3-10,19-20,24H,11-18H2,1-2H3
InChIKeyYGLAHUNMJKIIHA-UHFFFAOYSA-N
MW619.77 g/mol
LogP3.76
Rot. Bonds5

About [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate

[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 67043831) has the molecular formula C31H33N5O5S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID67043831
Molecular FormulaC31H33N5O5S2
Molecular Weight619.77 g/mol
Exact Mass619.19
IUPAC Name[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21
InChIInChI=1S/C31H33N5O5S2/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28/h3-10,19-20,24H,11-18H2,1-2H3
InChIKeyYGLAHUNMJKIIHA-UHFFFAOYSA-N
XLogP3.76
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043830
[5-methyl-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043844
[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 45107786
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
CID 67164114
[1-(2,5-dimethylthiophen-3-yl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043794
[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67163644
[1-(3,4-dimethoxyphenyl)sulfonyl-5-methoxy-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67164210
[3-(2-ethoxyphenyl)-5-methoxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 126599673
N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67160321
[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
[5-methoxy-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxo-3-(2-propoxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163594
acetic acid;[5-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 160764427

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 67043831) is [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is Cc1ccccc1C1(OC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2cccs2)c2ccc(C#N)cc21.
What is the InChIKey of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is YGLAHUNMJKIIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S2/c1-22-6-3-4-7-25(22)31(41-30(38)35-17-15-34(16-18-35)24-11-13-33(2)14-12-24)26-20-23(21-32)9-10-27(26)36(29(31)37)43(39,40)28-8-5-19-42-28/h3-10,19-20,24H,11-18H2,1-2H3.
What are the key properties of [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate?
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67043831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).