methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C23H23NO3S — CID 19229496

IUPACmethyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C23H23NO3S/c1-4-15-6-10-17(11-7-15)19-14-28-22(20(19)23(26)27-3)24-21(25)18-12-8-16(5-2)9-13-18/h6-14H,4-5H2,1-3H3,(H,24,25)
InChIKeyXRHQDDMFVRIKNL-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.58
Rot. Bonds6

About methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 19229496) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID19229496
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1
InChIInChI=1S/C23H23NO3S/c1-4-15-6-10-17(11-7-15)19-14-28-22(20(19)23(26)27-3)24-21(25)18-12-8-16(5-2)9-13-18/h6-14H,4-5H2,1-3H3,(H,24,25)
InChIKeyXRHQDDMFVRIKNL-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-ethylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19229497
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3581620
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 19229496) is methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCc1ccc(C(=O)Nc2scc(-c3ccc(CC)cc3)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is XRHQDDMFVRIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-4-15-6-10-17(11-7-15)19-14-28-22(20(19)23(26)27-3)24-21(25)18-12-8-16(5-2)9-13-18/h6-14H,4-5H2,1-3H3,(H,24,25).
What are the key properties of methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19229496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).