N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C16H18N2S2 — CID 106363404

IUPACN-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESc1cc2cc(NC3=NC4CCCCC4CS3)ccc2s1
InChIInChI=1S/C16H18N2S2/c1-2-4-14-12(3-1)10-20-16(18-14)17-13-5-6-15-11(9-13)7-8-19-15/h5-9,12,14H,1-4,10H2,(H,17,18)
InChIKeyGRVKKSAOEHPZOW-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.97
Rot. Bonds1

About N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363404) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363404
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC NameN-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESc1cc2cc(NC3=NC4CCCCC4CS3)ccc2s1
InChIInChI=1S/C16H18N2S2/c1-2-4-14-12(3-1)10-20-16(18-14)17-13-5-6-15-11(9-13)7-8-19-15/h5-9,12,14H,1-4,10H2,(H,17,18)
InChIKeyGRVKKSAOEHPZOW-UHFFFAOYSA-N
XLogP4.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363404) is N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is c1cc2cc(NC3=NC4CCCCC4CS3)ccc2s1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is GRVKKSAOEHPZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-2-4-14-12(3-1)10-20-16(18-14)17-13-5-6-15-11(9-13)7-8-19-15/h5-9,12,14H,1-4,10H2,(H,17,18).
What are the key properties of N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 302.47 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).