3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C16H16N2OS — CID 61037952

IUPAC3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1cccc2oc(-c3c(N)sc4c3CCCC4)nc12
InChIInChI=1S/C16H16N2OS/c1-9-5-4-7-11-14(9)18-16(19-11)13-10-6-2-3-8-12(10)20-15(13)17/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyOXXFIWWHXXRJID-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.33
Rot. Bonds1

About 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 61037952) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID61037952
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1cccc2oc(-c3c(N)sc4c3CCCC4)nc12
InChIInChI=1S/C16H16N2OS/c1-9-5-4-7-11-14(9)18-16(19-11)13-10-6-2-3-8-12(10)20-15(13)17/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyOXXFIWWHXXRJID-UHFFFAOYSA-N
XLogP4.33
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 61037952) is 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Cc1cccc2oc(-c3c(N)sc4c3CCCC4)nc12.
What is the InChIKey of 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is OXXFIWWHXXRJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-9-5-4-7-11-14(9)18-16(19-11)13-10-6-2-3-8-12(10)20-15(13)17/h4-5,7H,2-3,6,8,17H2,1H3.
What are the key properties of 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 284.38 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 61037952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).