1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide

C12H8BrN3OS — CID 69104585

IUPAC1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
SMILESNC(=O)c1cc2sc3cc(Br)ccc3c2c(N)n1
InChIInChI=1S/C12H8BrN3OS/c13-5-1-2-6-8(3-5)18-9-4-7(12(15)17)16-11(14)10(6)9/h1-4H,(H2,14,16)(H2,15,17)
InChIKeyCYRJEFHPNRXFSI-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.89
Rot. Bonds1

About 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide

1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide (PubChem CID 69104585) has the molecular formula C12H8BrN3OS and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
PubChem CID69104585
Molecular FormulaC12H8BrN3OS
Molecular Weight322.19 g/mol
Exact Mass320.96
IUPAC Name1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide
SMILESNC(=O)c1cc2sc3cc(Br)ccc3c2c(N)n1
InChIInChI=1S/C12H8BrN3OS/c13-5-1-2-6-8(3-5)18-9-4-7(12(15)17)16-11(14)10(6)9/h1-4H,(H2,14,16)(H2,15,17)
InChIKeyCYRJEFHPNRXFSI-UHFFFAOYSA-N
XLogP2.89
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide (CID 69104585) is 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide is NC(=O)c1cc2sc3cc(Br)ccc3c2c(N)n1.
What is the InChIKey of 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is CYRJEFHPNRXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS/c13-5-1-2-6-8(3-5)18-9-4-7(12(15)17)16-11(14)10(6)9/h1-4H,(H2,14,16)(H2,15,17).
What are the key properties of 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide?
1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 322.19 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-bromo-[1]benzothiolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 69104585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).