methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate

C16H12N4O2S2 — CID 50907058

IUPACmethyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(Nc3nc4ccccc4s3)cnc2c1N
InChIInChI=1S/C16H12N4O2S2/c1-22-15(21)14-12(17)13-11(23-14)6-8(7-18-13)19-16-20-9-4-2-3-5-10(9)24-16/h2-7H,17H2,1H3,(H,19,20)
InChIKeyUBAJZUYTLWGNIG-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.02
Rot. Bonds3

About methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate

methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50907058) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
PubChem CID50907058
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Namemethyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(Nc3nc4ccccc4s3)cnc2c1N
InChIInChI=1S/C16H12N4O2S2/c1-22-15(21)14-12(17)13-11(23-14)6-8(7-18-13)19-16-20-9-4-2-3-5-10(9)24-16/h2-7H,17H2,1H3,(H,19,20)
InChIKeyUBAJZUYTLWGNIG-UHFFFAOYSA-N
XLogP4.02
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate (CID 50907058) is methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(Nc3nc4ccccc4s3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is UBAJZUYTLWGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-22-15(21)14-12(17)13-11(23-14)6-8(7-18-13)19-16-20-9-4-2-3-5-10(9)24-16/h2-7H,17H2,1H3,(H,19,20).
What are the key properties of methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(1,3-benzothiazol-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).