N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine

C29H34ClNOS — CID 141442348

IUPACN-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine
SMILESCCCCCCC(CNC1C=Cc2cc3ccccc3cc2S1=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C29H34ClNOS/c1-2-3-4-5-8-24(17-22-11-13-23(20-30)14-12-22)21-31-29-16-15-27-18-25-9-6-7-10-26(25)19-28(27)33(29)32/h6-7,9-16,18-19,24,29,31H,2-5,8,17,20-21H2,1H3
InChIKeyVXFQPSHTEDGRTN-UHFFFAOYSA-N
MW480.12 g/mol
LogP7.46
Rot. Bonds11

About N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine

N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine (PubChem CID 141442348) has the molecular formula C29H34ClNOS and a molecular weight of 480.12 g/mol. Its IUPAC name is N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine.

Molecular Properties

Compound NameN-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine
PubChem CID141442348
Molecular FormulaC29H34ClNOS
Molecular Weight480.12 g/mol
Exact Mass479.20
IUPAC NameN-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine
SMILESCCCCCCC(CNC1C=Cc2cc3ccccc3cc2S1=O)Cc1ccc(CCl)cc1
InChIInChI=1S/C29H34ClNOS/c1-2-3-4-5-8-24(17-22-11-13-23(20-30)14-12-22)21-31-29-16-15-27-18-25-9-6-7-10-26(25)19-28(27)33(29)32/h6-7,9-16,18-19,24,29,31H,2-5,8,17,20-21H2,1H3
InChIKeyVXFQPSHTEDGRTN-UHFFFAOYSA-N
XLogP7.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine 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

2-benzyl-N-methyldecan-1-amine
CID 63498488
N-[2-[(3-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63521924
2-benzyltetradecylbenzene
CID 22920205
2-[(4-fluorophenyl)methyl]-N-methyldecan-1-amine
CID 63522242
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
2-benzyl-N-propylheptan-1-amine
CID 63496184
2-[(4-chlorophenyl)methyl]-N-propan-2-ylnonan-1-amine
CID 63523502
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
2-[(4-bromophenyl)methyl]-N-methylundecan-1-amine
CID 63521360
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
N-[2-[(2-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63522844

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine?
The IUPAC name of N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine (CID 141442348) is N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine.
What is the SMILES notation for N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine?
The canonical SMILES for N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine is CCCCCCC(CNC1C=Cc2cc3ccccc3cc2S1=O)Cc1ccc(CCl)cc1.
What is the InChIKey of N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine?
The InChIKey is VXFQPSHTEDGRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNOS/c1-2-3-4-5-8-24(17-22-11-13-23(20-30)14-12-22)21-31-29-16-15-27-18-25-9-6-7-10-26(25)19-28(27)33(29)32/h6-7,9-16,18-19,24,29,31H,2-5,8,17,20-21H2,1H3.
What are the key properties of N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine?
N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine has a molecular weight of 480.12 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(chloromethyl)phenyl]methyl]octyl]-1-oxo-2H-benzo[g]thiochromen-2-amine is sourced from PubChem (CID 141442348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).