2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide

C24H23N3OS — CID 143394314

IUPAC2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide
SMILESC=C/C=C(\C=C/C)Sc1cccc(NCC(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C24H23N3OS/c1-3-6-22(7-4-2)29-23-9-5-8-20(15-23)26-17-24(28)27-21-11-10-19-16-25-13-12-18(19)14-21/h3-16,26H,1,17H2,2H3,(H,27,28)/b7-4-,22-6+
InChIKeyPCUDQQRTUUTDBM-NBGGTSLOSA-N
MW401.54 g/mol
LogP6.02
Rot. Bonds8

About 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide

2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide (PubChem CID 143394314) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide.

Molecular Properties

Compound Name2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide
PubChem CID143394314
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide
SMILESC=C/C=C(\C=C/C)Sc1cccc(NCC(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C24H23N3OS/c1-3-6-22(7-4-2)29-23-9-5-8-20(15-23)26-17-24(28)27-21-11-10-19-16-25-13-12-18(19)14-21/h3-16,26H,1,17H2,2H3,(H,27,28)/b7-4-,22-6+
InChIKeyPCUDQQRTUUTDBM-NBGGTSLOSA-N
XLogP6.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
2-(3-acetylanilino)-N-isoquinolin-6-ylacetamide
CID 59857970
N-isoquinolin-6-yl-2-(3-propan-2-yloxyanilino)acetamide
CID 59857971
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
N-isoquinolin-6-ylbutanamide
CID 118007953
2-[(3-fluorophenyl)methylamino]-N-isoquinolin-6-ylacetamide
CID 24998256
2,2-dimethyl-N-[3-[[2-(naphthalen-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 31761155
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
N-(3-chlorophenyl)-2-(naphthalen-2-ylamino)acetamide
CID 9082694
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide?
The IUPAC name of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide (CID 143394314) is 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide.
What is the SMILES notation for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide?
The canonical SMILES for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide is C=C/C=C(\C=C/C)Sc1cccc(NCC(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide?
The InChIKey is PCUDQQRTUUTDBM-NBGGTSLOSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-3-6-22(7-4-2)29-23-9-5-8-20(15-23)26-17-24(28)27-21-11-10-19-16-25-13-12-18(19)14-21/h3-16,26H,1,17H2,2H3,(H,27,28)/b7-4-,22-6+.
What are the key properties of 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide?
2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide has a molecular weight of 401.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylanilino]-N-isoquinolin-6-ylacetamide is sourced from PubChem (CID 143394314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).