methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate

C14H11N3O3S — CID 23582058

IUPACmethyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1c(C(N)=O)cnc(N)c12
InChIInChI=1S/C14H11N3O3S/c1-20-14(19)6-2-3-7-9(4-6)21-11-8(13(16)18)5-17-12(15)10(7)11/h2-5H,1H3,(H2,15,17)(H2,16,18)
InChIKeyHHRYIUIURXGRGG-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.92
Rot. Bonds2

About methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate

methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate (PubChem CID 23582058) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate
PubChem CID23582058
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Namemethyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1c(C(N)=O)cnc(N)c12
InChIInChI=1S/C14H11N3O3S/c1-20-14(19)6-2-3-7-9(4-6)21-11-8(13(16)18)5-17-12(15)10(7)11/h2-5H,1H3,(H2,15,17)(H2,16,18)
InChIKeyHHRYIUIURXGRGG-UHFFFAOYSA-N
XLogP1.92
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate (CID 23582058) is methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate is COC(=O)c1ccc2c(c1)sc1c(C(N)=O)cnc(N)c12.
What is the InChIKey of methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate?
The InChIKey is HHRYIUIURXGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-20-14(19)6-2-3-7-9(4-6)21-11-8(13(16)18)5-17-12(15)10(7)11/h2-5H,1H3,(H2,15,17)(H2,16,18).
What are the key properties of methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate?
methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-carbamoyl-[1]benzothiolo[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 23582058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).