N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide

C31H28N6O5S2 — CID 11853584

IUPACN-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccsc2)c2ccc(C#N)cc21
InChIInChI=1S/C31H28N6O5S2/c1-2-42-28-6-4-3-5-25(28)31(34-30(39)36-16-14-35(15-17-36)23-9-12-33-13-10-23)26-19-22(20-32)7-8-27(26)37(29(31)38)44(40,41)24-11-18-43-21-24/h3-13,18-19,21H,2,14-17H2,1H3,(H,34,39)
InChIKeyQMGHYTRDYHIWAS-UHFFFAOYSA-N
MW628.74 g/mol
LogP3.92
Rot. Bonds7

About N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide

N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide (PubChem CID 11853584) has the molecular formula C31H28N6O5S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
PubChem CID11853584
Molecular FormulaC31H28N6O5S2
Molecular Weight628.74 g/mol
Exact Mass628.16
IUPAC NameN-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccsc2)c2ccc(C#N)cc21
InChIInChI=1S/C31H28N6O5S2/c1-2-42-28-6-4-3-5-25(28)31(34-30(39)36-16-14-35(15-17-36)23-9-12-33-13-10-23)26-19-22(20-32)7-8-27(26)37(29(31)38)44(40,41)24-11-18-43-21-24/h3-13,18-19,21H,2,14-17H2,1H3,(H,34,39)
InChIKeyQMGHYTRDYHIWAS-UHFFFAOYSA-N
XLogP3.92
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide (CID 11853584) is N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide is CCOc1ccccc1C1(NC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccsc2)c2ccc(C#N)cc21.
What is the InChIKey of N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide?
The InChIKey is QMGHYTRDYHIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O5S2/c1-2-42-28-6-4-3-5-25(28)31(34-30(39)36-16-14-35(15-17-36)23-9-12-33-13-10-23)26-19-22(20-32)7-8-27(26)37(29(31)38)44(40,41)24-11-18-43-21-24/h3-13,18-19,21H,2,14-17H2,1H3,(H,34,39).
What are the key properties of N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide?
N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide has a molecular weight of 628.74 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-3-(2-ethoxyphenyl)-2-oxo-1-thiophen-3-ylsulfonylindol-3-yl]-4-pyridin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 11853584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).