N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

C17H19ClN2S2 — CID 56808698

IUPACN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1sc2ccccc2c1Cl)c1ccsc1
InChIInChI=1S/C17H19ClN2S2/c1-20(2)14(12-7-8-21-11-12)9-19-10-16-17(18)13-5-3-4-6-15(13)22-16/h3-8,11,14,19H,9-10H2,1-2H3
InChIKeyVTLDDZAYCJLKDU-UHFFFAOYSA-N
MW350.94 g/mol
LogP5.01
Rot. Bonds6

About N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine

N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (PubChem CID 56808698) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
PubChem CID56808698
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC NameN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1sc2ccccc2c1Cl)c1ccsc1
InChIInChI=1S/C17H19ClN2S2/c1-20(2)14(12-7-8-21-11-12)9-19-10-16-17(18)13-5-3-4-6-15(13)22-16/h3-8,11,14,19H,9-10H2,1-2H3
InChIKeyVTLDDZAYCJLKDU-UHFFFAOYSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine with MolForge

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Related Compounds

1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63455663
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 115621874
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497
(1S)-N,N-dimethyl-N'-[(2-morpholin-4-ylphenyl)methyl]-1-thiophen-3-ylethane-1,2-diamine
CID 95177735
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 51896387
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60961374
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The IUPAC name of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine (CID 56808698) is N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The canonical SMILES for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is CN(C)C(CNCc1sc2ccccc2c1Cl)c1ccsc1.
What is the InChIKey of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
The InChIKey is VTLDDZAYCJLKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c1-20(2)14(12-7-8-21-11-12)9-19-10-16-17(18)13-5-3-4-6-15(13)22-16/h3-8,11,14,19H,9-10H2,1-2H3.
What are the key properties of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine?
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine has a molecular weight of 350.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine is sourced from PubChem (CID 56808698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).