N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide

C17H14N2O2S2 — CID 750885

IUPACN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIInChI=1S/C17H14N2O2S2/c1-21-11-6-4-10-5-7-13-15(12(10)9-11)18-17(23-13)19-16(20)14-3-2-8-22-14/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20)
InChIKeyHCEJYOCZRGKHPM-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.23
Rot. Bonds3

About N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide

N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 750885) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID750885
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIInChI=1S/C17H14N2O2S2/c1-21-11-6-4-10-5-7-13-15(12(10)9-11)18-17(23-13)19-16(20)14-3-2-8-22-14/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20)
InChIKeyHCEJYOCZRGKHPM-UHFFFAOYSA-N
XLogP4.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide (CID 750885) is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide is COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2.
What is the InChIKey of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is HCEJYOCZRGKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-21-11-6-4-10-5-7-13-15(12(10)9-11)18-17(23-13)19-16(20)14-3-2-8-22-14/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20).
What are the key properties of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide?
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 750885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).