[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C24H23NO4S — CID 68796262

IUPAC[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)=CCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H23NO4S/c1-16(2)13-14-25(22(26)19-11-9-17(3)10-12-19)20-15-21(18-7-5-4-6-8-18)30-23(20)29-24(27)28/h4-13,15H,14H2,1-3H3,(H,27,28)
InChIKeyBUUJVBGNNJPRTG-UHFFFAOYSA-N
MW421.52 g/mol
LogP6.39
Rot. Bonds6

About [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796262) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796262
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)=CCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H23NO4S/c1-16(2)13-14-25(22(26)19-11-9-17(3)10-12-19)20-15-21(18-7-5-4-6-8-18)30-23(20)29-24(27)28/h4-13,15H,14H2,1-3H3,(H,27,28)
InChIKeyBUUJVBGNNJPRTG-UHFFFAOYSA-N
XLogP6.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-carboxyoxy-4-[(4-methylbenzoyl)-propylamino]thiophen-2-yl]phenyl]propanoic acid
CID 68796970
[5-(3-hydroxyphenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
CID 68800292
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799633
methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 70870025
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799450
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790
[3-[[2,3-difluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798594
[3-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68797841
[3-[(2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800521

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796262) is [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)=CCN(C(=O)c1ccc(C)cc1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is BUUJVBGNNJPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16(2)13-14-25(22(26)19-11-9-17(3)10-12-19)20-15-21(18-7-5-4-6-8-18)30-23(20)29-24(27)28/h4-13,15H,14H2,1-3H3,(H,27,28).
What are the key properties of [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 421.52 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).