N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine

C25H24F3NS — CID 22314137

IUPACN-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
SMILESC=CCN(C)CCCC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C)sc2c1
InChIInChI=1S/C25H24F3NS/c1-4-15-29(3)16-7-5-6-8-19-9-14-22-23(17-19)30-18(2)24(22)20-10-12-21(13-11-20)25(26,27)28/h4,9-14,17H,1,5,7,15-16H2,2-3H3
InChIKeySJTYPSRCZXXQRV-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.15
Rot. Bonds6

About N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine

N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine (PubChem CID 22314137) has the molecular formula C25H24F3NS and a molecular weight of 427.54 g/mol. Its IUPAC name is N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
PubChem CID22314137
Molecular FormulaC25H24F3NS
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC NameN-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
SMILESC=CCN(C)CCCC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C)sc2c1
InChIInChI=1S/C25H24F3NS/c1-4-15-29(3)16-7-5-6-8-19-9-14-22-23(17-19)30-18(2)24(22)20-10-12-21(13-11-20)25(26,27)28/h4,9-14,17H,1,5,7,15-16H2,2-3H3
InChIKeySJTYPSRCZXXQRV-UHFFFAOYSA-N
XLogP7.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine?
The IUPAC name of N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine (CID 22314137) is N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine.
What is the SMILES notation for N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine?
The canonical SMILES for N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine is C=CCN(C)CCCC#Cc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C)sc2c1.
What is the InChIKey of N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine?
The InChIKey is SJTYPSRCZXXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NS/c1-4-15-29(3)16-7-5-6-8-19-9-14-22-23(17-19)30-18(2)24(22)20-10-12-21(13-11-20)25(26,27)28/h4,9-14,17H,1,5,7,15-16H2,2-3H3.
What are the key properties of N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine?
N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine has a molecular weight of 427.54 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine is sourced from PubChem (CID 22314137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).