2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine

C15H18BrN3S2 — CID 104994528

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCCc1nn(C)c(CC(NC)c2cc3sccc3s2)c1Br
InChIInChI=1S/C15H18BrN3S2/c1-4-9-15(16)11(19(3)18-9)7-10(17-2)13-8-14-12(21-13)5-6-20-14/h5-6,8,10,17H,4,7H2,1-3H3
InChIKeyVQSJWDQEOWAFMB-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.52
Rot. Bonds5

About 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine (PubChem CID 104994528) has the molecular formula C15H18BrN3S2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
PubChem CID104994528
Molecular FormulaC15H18BrN3S2
Molecular Weight384.37 g/mol
Exact Mass383.01
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
SMILESCCc1nn(C)c(CC(NC)c2cc3sccc3s2)c1Br
InChIInChI=1S/C15H18BrN3S2/c1-4-9-15(16)11(19(3)18-9)7-10(17-2)13-8-14-12(21-13)5-6-20-14/h5-6,8,10,17H,4,7H2,1-3H3
InChIKeyVQSJWDQEOWAFMB-UHFFFAOYSA-N
XLogP4.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)-N-methylethanamine
CID 104994410
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 115816337
2-(3-bromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115848986
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 105157639
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104998520
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-3-fluorophenyl)-N-methylethanamine
CID 104994455
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methyl-4-pyridinyl)ethanamine
CID 106755458
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 104994601
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 105157592
1-(3-bromo-5-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107946095
2-(furan-3-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105029930
2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine (CID 104994528) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine is CCc1nn(C)c(CC(NC)c2cc3sccc3s2)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
The InChIKey is VQSJWDQEOWAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S2/c1-4-9-15(16)11(19(3)18-9)7-10(17-2)13-8-14-12(21-13)5-6-20-14/h5-6,8,10,17H,4,7H2,1-3H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine has a molecular weight of 384.37 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine is sourced from PubChem (CID 104994528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).