[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate

C23H22N2O4S — CID 33188002

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)CCNC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-16-5-7-17(8-6-16)23(28)25(2)18-9-11-19(12-10-18)29-21(26)13-14-24-22(27)20-4-3-15-30-20/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyTXCZLTFFBYHMKQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.06
Rot. Bonds7

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate (PubChem CID 33188002) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate
PubChem CID33188002
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)CCNC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-16-5-7-17(8-6-16)23(28)25(2)18-9-11-19(12-10-18)29-21(26)13-14-24-22(27)20-4-3-15-30-20/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyTXCZLTFFBYHMKQ-UHFFFAOYSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 33188030
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-cyclopentylpropanoate
CID 60594598
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-chlorophenyl)acetate
CID 33186337
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35545606
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[3-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18093718
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027083
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate (CID 33188002) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)CCNC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is TXCZLTFFBYHMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-5-7-17(8-6-16)23(28)25(2)18-9-11-19(12-10-18)29-21(26)13-14-24-22(27)20-4-3-15-30-20/h3-12,15H,13-14H2,1-2H3,(H,24,27).
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 422.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 33188002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).