N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine

C17H23N3S — CID 75428498

IUPACN-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine
SMILESCC(NCc1cc2c(s1)CCC(C)(C)C2)c1cnccn1
InChIInChI=1S/C17H23N3S/c1-12(15-11-18-6-7-19-15)20-10-14-8-13-9-17(2,3)5-4-16(13)21-14/h6-8,11-12,20H,4-5,9-10H2,1-3H3
InChIKeyJVQKKPCHVCCMGD-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.90
Rot. Bonds4

About N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine

N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine (PubChem CID 75428498) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine.

Molecular Properties

Compound NameN-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine
PubChem CID75428498
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine
SMILESCC(NCc1cc2c(s1)CCC(C)(C)C2)c1cnccn1
InChIInChI=1S/C17H23N3S/c1-12(15-11-18-6-7-19-15)20-10-14-8-13-9-17(2,3)5-4-16(13)21-14/h6-8,11-12,20H,4-5,9-10H2,1-3H3
InChIKeyJVQKKPCHVCCMGD-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine?
The IUPAC name of N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine (CID 75428498) is N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine.
What is the SMILES notation for N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine?
The canonical SMILES for N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine is CC(NCc1cc2c(s1)CCC(C)(C)C2)c1cnccn1.
What is the InChIKey of N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine?
The InChIKey is JVQKKPCHVCCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12(15-11-18-6-7-19-15)20-10-14-8-13-9-17(2,3)5-4-16(13)21-14/h6-8,11-12,20H,4-5,9-10H2,1-3H3.
What are the key properties of N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine?
N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine has a molecular weight of 301.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine is sourced from PubChem (CID 75428498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).