ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate

C22H21NO4S — CID 995603

IUPACethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H21NO4S/c1-4-27-22(25)19-18(16-7-5-6-14(2)12-16)13-28-21(19)23-20(24)15-8-10-17(26-3)11-9-15/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyQNHOWBRDDYACRX-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.16
Rot. Bonds6

About ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate

ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate (PubChem CID 995603) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
PubChem CID995603
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H21NO4S/c1-4-27-22(25)19-18(16-7-5-6-14(2)12-16)13-28-21(19)23-20(24)15-8-10-17(26-3)11-9-15/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyQNHOWBRDDYACRX-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18910015
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23734702
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate (CID 995603) is ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate?
The InChIKey is QNHOWBRDDYACRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-22(25)19-18(16-7-5-6-14(2)12-16)13-28-21(19)23-20(24)15-8-10-17(26-3)11-9-15/h5-13H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 995603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).