8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide

C16H13N3OS3 — CID 126512125

IUPAC8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide
SMILESCSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIInChI=1S/C16H13N3OS3/c1-21-16-12-10(6-5-9-8-18-23-13(9)12)14(22-16)15(20)19-11-4-2-3-7-17-11/h2-4,7-8H,5-6H2,1H3,(H,17,19,20)
InChIKeyXKOVBCPMWPZBSI-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.34
Rot. Bonds3

About 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide

8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide (PubChem CID 126512125) has the molecular formula C16H13N3OS3 and a molecular weight of 359.50 g/mol. Its IUPAC name is 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide
PubChem CID126512125
Molecular FormulaC16H13N3OS3
Molecular Weight359.50 g/mol
Exact Mass359.02
IUPAC Name8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide
SMILESCSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIInChI=1S/C16H13N3OS3/c1-21-16-12-10(6-5-9-8-18-23-13(9)12)14(22-16)15(20)19-11-4-2-3-7-17-11/h2-4,7-8H,5-6H2,1H3,(H,17,19,20)
InChIKeyXKOVBCPMWPZBSI-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide?
The IUPAC name of 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide (CID 126512125) is 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide.
What is the SMILES notation for 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide?
The canonical SMILES for 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide is CSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2.
What is the InChIKey of 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide?
The InChIKey is XKOVBCPMWPZBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS3/c1-21-16-12-10(6-5-9-8-18-23-13(9)12)14(22-16)15(20)19-11-4-2-3-7-17-11/h2-4,7-8H,5-6H2,1H3,(H,17,19,20).
What are the key properties of 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide?
8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-N-pyridin-2-yl-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxamide is sourced from PubChem (CID 126512125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).