2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide

C20H25BrN2O3S — CID 17168945

IUPAC2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1C(N)=O
InChIInChI=1S/C20H25BrN2O3S/c1-6-13-11(2)27-19(17(13)18(22)25)23-16(24)10-26-15-8-7-12(21)9-14(15)20(3,4)5/h7-9H,6,10H2,1-5H3,(H2,22,25)(H,23,24)
InChIKeyKAOCAQAEIZMTLC-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.80
Rot. Bonds6

About 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide

2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide (PubChem CID 17168945) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
PubChem CID17168945
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1C(N)=O
InChIInChI=1S/C20H25BrN2O3S/c1-6-13-11(2)27-19(17(13)18(22)25)23-16(24)10-26-15-8-7-12(21)9-14(15)20(3,4)5/h7-9H,6,10H2,1-5H3,(H2,22,25)(H,23,24)
InChIKeyKAOCAQAEIZMTLC-UHFFFAOYSA-N
XLogP4.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 3482744
2-[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168938
2-[(5-bromo-2-propoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168930
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzamide
CID 26160615
ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19171971
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 56501423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide (CID 17168945) is 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide is CCc1c(C)sc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1C(N)=O.
What is the InChIKey of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide?
The InChIKey is KAOCAQAEIZMTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-6-13-11(2)27-19(17(13)18(22)25)23-16(24)10-26-15-8-7-12(21)9-14(15)20(3,4)5/h7-9H,6,10H2,1-5H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide?
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 17168945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).