(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone

C13H11Cl2NO3S — CID 115950897

IUPAC(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c1-18-6-3-7(11(16)9(4-6)19-2)12(17)8-5-10(14)20-13(8)15/h3-5H,16H2,1-2H3
InChIKeyCLXQQNUZLLWTIX-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.89
Rot. Bonds4

About (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone

(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 115950897) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID115950897
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
SMILESCOc1cc(OC)c(N)c(C(=O)c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C13H11Cl2NO3S/c1-18-6-3-7(11(16)9(4-6)19-2)12(17)8-5-10(14)20-13(8)15/h3-5H,16H2,1-2H3
InChIKeyCLXQQNUZLLWTIX-UHFFFAOYSA-N
XLogP3.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3,5-dimethoxyphenyl)-(5-chlorothiophen-2-yl)methanone
CID 112606193
(2-chloro-4,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107959921
2,5-dichloro-N-(3,5-dimethoxyphenyl)thiophene-3-carboxamide
CID 30272266
(2-amino-3,5-dimethoxyphenyl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 115950911
(2-amino-3,5-dimethoxyphenyl)-(3,4-dimethylphenyl)methanone
CID 115950891
2-amino-N-ethyl-3,5-dimethoxybenzamide
CID 112606069
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3,5-dimethoxybenzoic acid
CID 52863495
(2-amino-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 112606053
1-(2,5-dichlorothiophen-3-yl)-2-(4-methoxyphenyl)ethanone
CID 43167322
2-amino-3,5-dimethoxy-N-(3-methylpentan-2-yl)benzamide
CID 115950600
2-amino-3,5-dimethoxy-N,N-dipropylbenzamide
CID 115950412
(2-amino-3,5-dimethoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106667097

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone (CID 115950897) is (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone is COc1cc(OC)c(N)c(C(=O)c2cc(Cl)sc2Cl)c1.
What is the InChIKey of (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is CLXQQNUZLLWTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c1-18-6-3-7(11(16)9(4-6)19-2)12(17)8-5-10(14)20-13(8)15/h3-5H,16H2,1-2H3.
What are the key properties of (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone?
(2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 332.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dimethoxyphenyl)-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 115950897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).