N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine

C25H31FN4O2S — CID 14685819

IUPACN,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine
SMILESC=CCN(CC)C1CCN(CC)c2c(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)cccc21
InChIInChI=1S/C25H31FN4O2S/c1-5-12-29(6-2)22-11-13-30(7-3)24-17(9-8-10-18(22)24)16-33(31)25-27-20-14-19(26)23(32-4)15-21(20)28-25/h5,8-10,14-15,22H,1,6-7,11-13,16H2,2-4H3,(H,27,28)
InChIKeySUAVGGOSQWISIG-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.80
Rot. Bonds9

About N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine

N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 14685819) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

Compound NameN,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine
PubChem CID14685819
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine
SMILESC=CCN(CC)C1CCN(CC)c2c(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)cccc21
InChIInChI=1S/C25H31FN4O2S/c1-5-12-29(6-2)22-11-13-30(7-3)24-17(9-8-10-18(22)24)16-33(31)25-27-20-14-19(26)23(32-4)15-21(20)28-25/h5,8-10,14-15,22H,1,6-7,11-13,16H2,2-4H3,(H,27,28)
InChIKeySUAVGGOSQWISIG-UHFFFAOYSA-N
XLogP4.80
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine?
The IUPAC name of N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine (CID 14685819) is N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine.
What is the SMILES notation for N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine?
The canonical SMILES for N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine is C=CCN(CC)C1CCN(CC)c2c(CS(=O)c3nc4cc(OC)c(F)cc4[nH]3)cccc21.
What is the InChIKey of N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine?
The InChIKey is SUAVGGOSQWISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-5-12-29(6-2)22-11-13-30(7-3)24-17(9-8-10-18(22)24)16-33(31)25-27-20-14-19(26)23(32-4)15-21(20)28-25/h5,8-10,14-15,22H,1,6-7,11-13,16H2,2-4H3,(H,27,28).
What are the key properties of N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine?
N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 470.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-diethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-prop-2-enyl-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 14685819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).