N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate

C26H30F3NO3S2 — CID 157128047

IUPACN-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate
SMILESCCNCC.Cc1sc2cc(C#CCCCOS(C)(=O)=O)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O3S2.C4H11N/c1-15-21(17-8-10-18(11-9-17)22(23,24)25)19-12-7-16(14-20(19)29-15)6-4-3-5-13-28-30(2,26)27;1-3-5-4-2/h7-12,14H,3,5,13H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyAISSFTRXOASLNP-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.62
Rot. Bonds7

About N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate

N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate (PubChem CID 157128047) has the molecular formula C26H30F3NO3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate.

Molecular Properties

Compound NameN-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate
PubChem CID157128047
Molecular FormulaC26H30F3NO3S2
Molecular Weight525.66 g/mol
Exact Mass525.16
IUPAC NameN-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate
SMILESCCNCC.Cc1sc2cc(C#CCCCOS(C)(=O)=O)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3O3S2.C4H11N/c1-15-21(17-8-10-18(11-9-17)22(23,24)25)19-12-7-16(14-20(19)29-15)6-4-3-5-13-28-30(2,26)27;1-3-5-4-2/h7-12,14H,3,5,13H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyAISSFTRXOASLNP-UHFFFAOYSA-N
XLogP6.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]-N-prop-2-enylpent-4-yn-1-amine
CID 22314137
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
N-methyl-N-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]pyrimidin-4-amine
CID 22314010
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 19386370
N-(2-methoxyethyl)-N-methyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
CID 22314046
5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate
CID 167273669
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
N-methyl-N-prop-2-enyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]prop-2-yn-1-amine
CID 22313929
2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate
CID 59729429
7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 58121720
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate?
The IUPAC name of N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate (CID 157128047) is N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate.
What is the SMILES notation for N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate?
The canonical SMILES for N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate is CCNCC.Cc1sc2cc(C#CCCCOS(C)(=O)=O)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate?
The InChIKey is AISSFTRXOASLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O3S2.C4H11N/c1-15-21(17-8-10-18(11-9-17)22(23,24)25)19-12-7-16(14-20(19)29-15)6-4-3-5-13-28-30(2,26)27;1-3-5-4-2/h7-12,14H,3,5,13H2,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate?
N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate has a molecular weight of 525.66 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;5-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]pent-4-ynyl methanesulfonate is sourced from PubChem (CID 157128047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).