2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone

C13H12Cl2N2O2S — CID 169147853

IUPAC2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
SMILESNCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(O)c23)C1
InChIInChI=1S/C13H12Cl2N2O2S/c14-7-3-8(18)11-6-1-2-17(10(19)4-16)5-9(6)20-13(11)12(7)15/h3,18H,1-2,4-5,16H2
InChIKeyAGRFFAVQQBISEN-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.76
Rot. Bonds1

About 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone

2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone (PubChem CID 169147853) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
PubChem CID169147853
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
SMILESNCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(O)c23)C1
InChIInChI=1S/C13H12Cl2N2O2S/c14-7-3-8(18)11-6-1-2-17(10(19)4-16)5-9(6)20-13(11)12(7)15/h3,18H,1-2,4-5,16H2
InChIKeyAGRFFAVQQBISEN-UHFFFAOYSA-N
XLogP2.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[5-[[(E)-3-amino-2-(methylamino)prop-2-enylidene]amino]-7,8-dichloro-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
CID 169147931
2-amino-1-[8-chloro-7-methyl-5-(1,3-thiazol-5-yl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]ethanone
CID 169147921
1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
CID 169147914
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
1-(2-aminoacetyl)pyrrolidin-3-one;hydrochloride
CID 102594215
2-amino-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone;ethane
CID 169147834
diethyl 2-[(2,5-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4646422
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
ethyl 5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 58001400
2-chloro-1-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)ethanone
CID 171327857
2-amino-6-(3-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 82098250

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone (CID 169147853) is 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone is NCC(=O)N1CCc2c(sc3c(Cl)c(Cl)cc(O)c23)C1.
What is the InChIKey of 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone?
The InChIKey is AGRFFAVQQBISEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c14-7-3-8(18)11-6-1-2-17(10(19)4-16)5-9(6)20-13(11)12(7)15/h3,18H,1-2,4-5,16H2.
What are the key properties of 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone?
2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone has a molecular weight of 331.22 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 169147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).