2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol

C13H14ClNO2S — CID 60897079

IUPAC2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
SMILESCOc1ccc(NCC(O)c2cccs2)cc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-17-12-5-4-9(7-10(12)14)15-8-11(16)13-3-2-6-18-13/h2-7,11,15-16H,8H2,1H3
InChIKeyIYAPCACLWXPLDA-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol

2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol (PubChem CID 60897079) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
PubChem CID60897079
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol
SMILESCOc1ccc(NCC(O)c2cccs2)cc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-17-12-5-4-9(7-10(12)14)15-8-11(16)13-3-2-6-18-13/h2-7,11,15-16H,8H2,1H3
InChIKeyIYAPCACLWXPLDA-UHFFFAOYSA-N
XLogP3.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylethanol
CID 60898689
3-chloro-4-methoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43191617
2-(3-propan-2-ylanilino)-1-thiophen-2-ylethanol
CID 60899443
N-(3-chloro-4-methoxyphenyl)-2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 60524145
3-chloro-4-methoxy-N-(2,3,3-trimethylbutyl)aniline
CID 114270442
1-N-(3-chloro-4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 83960372
2-(4-bromo-3-fluoroanilino)-1-thiophen-2-ylethanol
CID 65435729
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
3-chloro-4-methoxy-N-(2-phenoxypropyl)aniline
CID 54798696
1-(3-chloro-4-methoxyanilino)-3-(2-ethoxyethoxy)propan-2-ol
CID 60899181
2-(4-methylsulfonylanilino)-1-thiophen-2-ylethanol
CID 60898378
2-(3-chloro-2-methylanilino)-1-thiophen-2-ylethanol
CID 60896334

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol (CID 60897079) is 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol is COc1ccc(NCC(O)c2cccs2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol?
The InChIKey is IYAPCACLWXPLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-17-12-5-4-9(7-10(12)14)15-8-11(16)13-3-2-6-18-13/h2-7,11,15-16H,8H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol?
2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol has a molecular weight of 283.78 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-1-thiophen-2-ylethanol is sourced from PubChem (CID 60897079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).