2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline

C16H15Br2NS — CID 79213445

IUPAC2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
SMILESCc1cc(Br)c(NCC2Cc3ccccc3S2)c(Br)c1
InChIInChI=1S/C16H15Br2NS/c1-10-6-13(17)16(14(18)7-10)19-9-12-8-11-4-2-3-5-15(11)20-12/h2-7,12,19H,8-9H2,1H3
InChIKeySYCBMSFEEOUFNY-UHFFFAOYSA-N
MW413.18 g/mol
LogP5.65
Rot. Bonds3

About 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline

2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline (PubChem CID 79213445) has the molecular formula C16H15Br2NS and a molecular weight of 413.18 g/mol. Its IUPAC name is 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
PubChem CID79213445
Molecular FormulaC16H15Br2NS
Molecular Weight413.18 g/mol
Exact Mass410.93
IUPAC Name2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline
SMILESCc1cc(Br)c(NCC2Cc3ccccc3S2)c(Br)c1
InChIInChI=1S/C16H15Br2NS/c1-10-6-13(17)16(14(18)7-10)19-9-12-8-11-4-2-3-5-15(11)20-12/h2-7,12,19H,8-9H2,1H3
InChIKeySYCBMSFEEOUFNY-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.18
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline (CID 79213445) is 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline is Cc1cc(Br)c(NCC2Cc3ccccc3S2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline?
The InChIKey is SYCBMSFEEOUFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NS/c1-10-6-13(17)16(14(18)7-10)19-9-12-8-11-4-2-3-5-15(11)20-12/h2-7,12,19H,8-9H2,1H3.
What are the key properties of 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline?
2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline has a molecular weight of 413.18 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylaniline is sourced from PubChem (CID 79213445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).