N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine

C18H22N2S — CID 66405988

IUPACN-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2csc3ccccc23)c1
InChIInChI=1S/C18H22N2S/c1-18(2,3)19-10-14-8-9-20(11-14)12-15-13-21-17-7-5-4-6-16(15)17/h4-9,11,13,19H,10,12H2,1-3H3
InChIKeyCETSQNKIOOHDBG-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.64
Rot. Bonds4

About N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66405988) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID66405988
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC NameN-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2csc3ccccc23)c1
InChIInChI=1S/C18H22N2S/c1-18(2,3)19-10-14-8-9-20(11-14)12-15-13-21-17-7-5-4-6-16(15)17/h4-9,11,13,19H,10,12H2,1-3H3
InChIKeyCETSQNKIOOHDBG-UHFFFAOYSA-N
XLogP4.64
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine (CID 66405988) is N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccn(Cc2csc3ccccc23)c1.
What is the InChIKey of N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is CETSQNKIOOHDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-18(2,3)19-10-14-8-9-20(11-14)12-15-13-21-17-7-5-4-6-16(15)17/h4-9,11,13,19H,10,12H2,1-3H3.
What are the key properties of N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 298.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).