N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide

C31H38N4O4S — CID 25126424

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H38N4O4S/c1-4-33-15-17-34(18-16-33)26-9-5-8-23-24(26)21-35(31(23)37)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-32-30(36)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,4,6,10,14-18,21H2,1-3H3,(H,32,36)/t25-/m1/s1
InChIKeyDVCVBMAAHFGXPO-RUZDIDTESA-N
MW562.74 g/mol
LogP4.81
Rot. Bonds11

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide (PubChem CID 25126424) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide
PubChem CID25126424
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H38N4O4S/c1-4-33-15-17-34(18-16-33)26-9-5-8-23-24(26)21-35(31(23)37)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-32-30(36)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,4,6,10,14-18,21H2,1-3H3,(H,32,36)/t25-/m1/s1
InChIKeyDVCVBMAAHFGXPO-RUZDIDTESA-N
XLogP4.81
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide (CID 25126424) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide?
The InChIKey is DVCVBMAAHFGXPO-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-4-33-15-17-34(18-16-33)26-9-5-8-23-24(26)21-35(31(23)37)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-32-30(36)29-11-7-19-40-29/h5,7-9,11-13,19-20,25H,4,6,10,14-18,21H2,1-3H3,(H,32,36)/t25-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 25126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).