N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide

C30H27N5O2S — CID 11960483

IUPACN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCc3cccnc3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C30H27N5O2S/c31-24-10-4-5-11-25(24)35-29(36)27-15-22-12-13-23(16-26(22)38-27)28(33-19-21-9-6-14-32-17-21)30(37)34-18-20-7-2-1-3-8-20/h1-17,28,33H,18-19,31H2,(H,34,37)(H,35,36)
InChIKeyOGQTXRUVOBITHX-UHFFFAOYSA-N
MW521.65 g/mol
LogP5.28
Rot. Bonds9

About N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide

N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 11960483) has the molecular formula C30H27N5O2S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID11960483
Molecular FormulaC30H27N5O2S
Molecular Weight521.65 g/mol
Exact Mass521.19
IUPAC NameN-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1cc2ccc(C(NCc3cccnc3)C(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C30H27N5O2S/c31-24-10-4-5-11-25(24)35-29(36)27-15-22-12-13-23(16-26(22)38-27)28(33-19-21-9-6-14-32-17-21)30(37)34-18-20-7-2-1-3-8-20/h1-17,28,33H,18-19,31H2,(H,34,37)(H,35,36)
InChIKeyOGQTXRUVOBITHX-UHFFFAOYSA-N
XLogP5.28
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.28
H-Bond Donors ≤ 54
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)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 11960483) is N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide is Nc1ccccc1NC(=O)c1cc2ccc(C(NCc3cccnc3)C(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OGQTXRUVOBITHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2S/c31-24-10-4-5-11-25(24)35-29(36)27-15-22-12-13-23(16-26(22)38-27)28(33-19-21-9-6-14-32-17-21)30(37)34-18-20-7-2-1-3-8-20/h1-17,28,33H,18-19,31H2,(H,34,37)(H,35,36).
What are the key properties of N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide?
N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[2-(benzylamino)-2-oxo-1-(pyridin-3-ylmethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11960483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).