2-amino-7-methoxy-1-benzothiophene-4-thiol

C9H9NOS2 — CID 130820839

IUPAC2-amino-7-methoxy-1-benzothiophene-4-thiol
SMILESCOc1ccc(S)c2cc(N)sc12
InChIInChI=1S/C9H9NOS2/c1-11-6-2-3-7(12)5-4-8(10)13-9(5)6/h2-4,12H,10H2,1H3
InChIKeyGLSHCMHXIAUHKF-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.78
Rot. Bonds1

About 2-amino-7-methoxy-1-benzothiophene-4-thiol

2-amino-7-methoxy-1-benzothiophene-4-thiol (PubChem CID 130820839) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-amino-7-methoxy-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name2-amino-7-methoxy-1-benzothiophene-4-thiol
PubChem CID130820839
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name2-amino-7-methoxy-1-benzothiophene-4-thiol
SMILESCOc1ccc(S)c2cc(N)sc12
InChIInChI=1S/C9H9NOS2/c1-11-6-2-3-7(12)5-4-8(10)13-9(5)6/h2-4,12H,10H2,1H3
InChIKeyGLSHCMHXIAUHKF-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-methoxy-1-benzothiophen-7-yl)methanol
CID 130821048
4,7-dimethoxy-2-methyl-1-benzothiophene
CID 22890914
4-methoxynaphthalene-1,6-dithiol
CID 23290288
2-bromo-7-methoxy-1-benzothiophen-3-amine
CID 130798724
2-bromo-4-fluoro-7-methoxy-1-benzothiophene
CID 83920141
5-fluoro-4-methoxy-1-benzothiophen-2-amine
CID 131075976
4,7-dimethyl-1-benzothiophen-2-amine
CID 131095149
2-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 131145576
2-amino-4-methylsulfanyl-1-benzothiophene-5-thiol
CID 130788782
2-methoxybenzene-1,4-dithiol
CID 91874397
7-methylthieno[3,2-g][1]benzothiol-2-amine
CID 129228320
2-fluoro-3,4-dimethoxybenzenethiol
CID 130971498

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methoxy-1-benzothiophene-4-thiol?
The IUPAC name of 2-amino-7-methoxy-1-benzothiophene-4-thiol (CID 130820839) is 2-amino-7-methoxy-1-benzothiophene-4-thiol.
What is the SMILES notation for 2-amino-7-methoxy-1-benzothiophene-4-thiol?
The canonical SMILES for 2-amino-7-methoxy-1-benzothiophene-4-thiol is COc1ccc(S)c2cc(N)sc12.
What is the InChIKey of 2-amino-7-methoxy-1-benzothiophene-4-thiol?
The InChIKey is GLSHCMHXIAUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-11-6-2-3-7(12)5-4-8(10)13-9(5)6/h2-4,12H,10H2,1H3.
What are the key properties of 2-amino-7-methoxy-1-benzothiophene-4-thiol?
2-amino-7-methoxy-1-benzothiophene-4-thiol has a molecular weight of 211.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methoxy-1-benzothiophene-4-thiol is sourced from PubChem (CID 130820839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).