2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one

C17H15NO3S — CID 101013886

IUPAC2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one
SMILESCOc1cc(N)c(-c2cc(=O)c3ccccc3s2)cc1OC
InChIInChI=1S/C17H15NO3S/c1-20-14-7-11(12(18)8-15(14)21-2)17-9-13(19)10-5-3-4-6-16(10)22-17/h3-9H,18H2,1-2H3
InChIKeyOLHJWIIYFCEGFC-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.53
Rot. Bonds3

About 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one

2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one (PubChem CID 101013886) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one
PubChem CID101013886
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one
SMILESCOc1cc(N)c(-c2cc(=O)c3ccccc3s2)cc1OC
InChIInChI=1S/C17H15NO3S/c1-20-14-7-11(12(18)8-15(14)21-2)17-9-13(19)10-5-3-4-6-16(10)22-17/h3-9H,18H2,1-2H3
InChIKeyOLHJWIIYFCEGFC-UHFFFAOYSA-N
XLogP3.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-2-yl)-5-methoxyaniline
CID 24827981
2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516
2-(1H-indol-3-yl)thiochromen-4-one
CID 54116167
2-(furan-2-yl)thiochromen-4-one
CID 154715436
(8-methoxythioxanthen-1-ylidene)-methyloxidanium
CID 86085148
(4-oxothiochromen-2-yl) thiohypoiodite
CID 166441146
2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene
CID 86088000
4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline
CID 89207272
2',3'-dimethoxyspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]
CID 122220664
1,3-dimethoxy-2-methylthioxanthen-9-one
CID 175537733
2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene
CID 173203027
1-bromo-4-methoxynaphthalen-2-amine
CID 13160423

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one?
The IUPAC name of 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one (CID 101013886) is 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one.
What is the SMILES notation for 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one?
The canonical SMILES for 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one is COc1cc(N)c(-c2cc(=O)c3ccccc3s2)cc1OC.
What is the InChIKey of 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one?
The InChIKey is OLHJWIIYFCEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-20-14-7-11(12(18)8-15(14)21-2)17-9-13(19)10-5-3-4-6-16(10)22-17/h3-9H,18H2,1-2H3.
What are the key properties of 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one?
2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one has a molecular weight of 313.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5-dimethoxyphenyl)thiochromen-4-one is sourced from PubChem (CID 101013886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).