N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide

C29H28N4OS — CID 144949051

IUPACN-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide
SMILESC=CN(/C=C\C)CCCNC(=O)c1ccc2nc(-c3cccc(S)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H28N4OS/c1-3-17-33(4-2)18-9-16-30-29(34)23-14-15-25-26(20-23)32-27(21-10-6-5-7-11-21)28(31-25)22-12-8-13-24(35)19-22/h3-8,10-15,17,19-20,35H,2,9,16,18H2,1H3,(H,30,34)/b17-3-
InChIKeyAUQWPSJQQVBEGE-YPEHOIGNSA-N
MW480.64 g/mol
LogP6.35
Rot. Bonds9

About N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide

N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide (PubChem CID 144949051) has the molecular formula C29H28N4OS and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide
PubChem CID144949051
Molecular FormulaC29H28N4OS
Molecular Weight480.64 g/mol
Exact Mass480.20
IUPAC NameN-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide
SMILESC=CN(/C=C\C)CCCNC(=O)c1ccc2nc(-c3cccc(S)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H28N4OS/c1-3-17-33(4-2)18-9-16-30-29(34)23-14-15-25-26(20-23)32-27(21-10-6-5-7-11-21)28(31-25)22-12-8-13-24(35)19-22/h3-8,10-15,17,19-20,35H,2,9,16,18H2,1H3,(H,30,34)/b17-3-
InChIKeyAUQWPSJQQVBEGE-YPEHOIGNSA-N
XLogP6.35
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 46371796
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520
N'-(4-methylbenzoyl)-2,3-diphenylquinoxaline-6-carbohydrazide
CID 5261928
N-(3-hydroxypropyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3105372
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
N-decyl-3-sulfanylbenzamide
CID 107032454

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide?
The IUPAC name of N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide (CID 144949051) is N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide is C=CN(/C=C\C)CCCNC(=O)c1ccc2nc(-c3cccc(S)c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide?
The InChIKey is AUQWPSJQQVBEGE-YPEHOIGNSA-N. The full InChI is InChI=1S/C29H28N4OS/c1-3-17-33(4-2)18-9-16-30-29(34)23-14-15-25-26(20-23)32-27(21-10-6-5-7-11-21)28(31-25)22-12-8-13-24(35)19-22/h3-8,10-15,17,19-20,35H,2,9,16,18H2,1H3,(H,30,34)/b17-3-.
What are the key properties of N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide?
N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide has a molecular weight of 480.64 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 144949051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).