[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C18H21NO3S — CID 2336809

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C18H21NO3S/c1-12(2)15-6-4-5-13(3)18(15)19-16(20)10-22-17(21)9-14-7-8-23-11-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)
InChIKeyYYVJDXASQKXAAC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.90
Rot. Bonds6

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2336809) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2336809
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C18H21NO3S/c1-12(2)15-6-4-5-13(3)18(15)19-16(20)10-22-17(21)9-14-7-8-23-11-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)
InChIKeyYYVJDXASQKXAAC-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2336809) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is YYVJDXASQKXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(2)15-6-4-5-13(3)18(15)19-16(20)10-22-17(21)9-14-7-8-23-11-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,20).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 331.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2336809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).