[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate

C22H29NO3S — CID 7962575

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C22H29NO3S/c1-15(2)18-10-6-11-19(16(3)4)22(18)23-20(24)14-26-21(25)12-5-8-17-9-7-13-27-17/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3,(H,23,24)
InChIKeyFBUGMNYQJFBBRK-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.50
Rot. Bonds9

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962575) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962575
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C22H29NO3S/c1-15(2)18-10-6-11-19(16(3)4)22(18)23-20(24)14-26-21(25)12-5-8-17-9-7-13-27-17/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3,(H,23,24)
InChIKeyFBUGMNYQJFBBRK-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506483
[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812
[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962756
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962610
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962789
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962504
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 7962575) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCc1cccs1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is FBUGMNYQJFBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-15(2)18-10-6-11-19(16(3)4)22(18)23-20(24)14-26-21(25)12-5-8-17-9-7-13-27-17/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3,(H,23,24).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 387.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).