N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C29H31N5O2S — CID 11960484

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C(C(=O)NCc2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)CC1
InChIInChI=1S/C29H31N5O2S/c1-33-13-15-34(16-14-33)27(29(36)31-19-20-7-3-2-4-8-20)22-12-11-21-17-26(37-25(21)18-22)28(35)32-24-10-6-5-9-23(24)30/h2-12,17-18,27H,13-16,19,30H2,1H3,(H,31,36)(H,32,35)
InChIKeyWBPNLFRFTVBESQ-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.34
Rot. Bonds7

About N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960484) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960484
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C(C(=O)NCc2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)CC1
InChIInChI=1S/C29H31N5O2S/c1-33-13-15-34(16-14-33)27(29(36)31-19-20-7-3-2-4-8-20)22-12-11-21-17-26(37-25(21)18-22)28(35)32-24-10-6-5-9-23(24)30/h2-12,17-18,27H,13-16,19,30H2,1H3,(H,31,36)(H,32,35)
InChIKeyWBPNLFRFTVBESQ-UHFFFAOYSA-N
XLogP4.34
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 11960484) is N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide is CN1CCN(C(C(=O)NCc2ccccc2)c2ccc3cc(C(=O)Nc4ccccc4N)sc3c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WBPNLFRFTVBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-33-13-15-34(16-14-33)27(29(36)31-19-20-7-3-2-4-8-20)22-12-11-21-17-26(37-25(21)18-22)28(35)32-24-10-6-5-9-23(24)30/h2-12,17-18,27H,13-16,19,30H2,1H3,(H,31,36)(H,32,35).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).