4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline

C16H14ClNOS2 — CID 107621004

IUPAC4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NC(c2cccs2)c2cccs2)ccc1Cl
InChIInChI=1S/C16H14ClNOS2/c1-19-13-10-11(6-7-12(13)17)18-16(14-4-2-8-20-14)15-5-3-9-21-15/h2-10,16,18H,1H3
InChIKeyBJXHCOUIYOOCLG-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.67
Rot. Bonds5

About 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline

4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline (PubChem CID 107621004) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
PubChem CID107621004
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC Name4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NC(c2cccs2)c2cccs2)ccc1Cl
InChIInChI=1S/C16H14ClNOS2/c1-19-13-10-11(6-7-12(13)17)18-16(14-4-2-8-20-14)15-5-3-9-21-15/h2-10,16,18H,1H3
InChIKeyBJXHCOUIYOOCLG-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-methoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 107621215
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617
3,4-dimethoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43760000
1-(2-chloro-4,5-dimethoxyphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43486329
4-chloro-3-methoxy-N-(3-methylbutan-2-yl)aniline
CID 107270569
(S)-(4-chloro-3-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171211135
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
N-(dithiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43781971
N-(dithiophen-2-ylmethyl)-2-methoxy-4-methylaniline
CID 60932474
N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
CID 107621272
2,5-dichloro-N-(dithiophen-2-ylmethyl)aniline
CID 43757202

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline?
The IUPAC name of 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline (CID 107621004) is 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline?
The canonical SMILES for 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline is COc1cc(NC(c2cccs2)c2cccs2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline?
The InChIKey is BJXHCOUIYOOCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS2/c1-19-13-10-11(6-7-12(13)17)18-16(14-4-2-8-20-14)15-5-3-9-21-15/h2-10,16,18H,1H3.
What are the key properties of 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline?
4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline has a molecular weight of 335.88 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 107621004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).