N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline

C16H14ClNS2 — CID 60702970

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H14ClNS2/c1-19-12-8-6-11(7-9-12)18-10-15-16(17)13-4-2-3-5-14(13)20-15/h2-9,18H,10H2,1H3
InChIKeyNPZQLSHMOHVMAO-UHFFFAOYSA-N
MW319.88 g/mol
LogP5.89
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline (PubChem CID 60702970) has the molecular formula C16H14ClNS2 and a molecular weight of 319.88 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
PubChem CID60702970
Molecular FormulaC16H14ClNS2
Molecular Weight319.88 g/mol
Exact Mass319.03
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H14ClNS2/c1-19-12-8-6-11(7-9-12)18-10-15-16(17)13-4-2-3-5-14(13)20-15/h2-9,18H,10H2,1H3
InChIKeyNPZQLSHMOHVMAO-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.88
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 60702678
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494556
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
CID 107237120
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
CID 63476356
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline (CID 60702970) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is NPZQLSHMOHVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS2/c1-19-12-8-6-11(7-9-12)18-10-15-16(17)13-4-2-3-5-14(13)20-15/h2-9,18H,10H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 319.88 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 60702970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).