methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate

C21H18ClNO4S — CID 108801740

IUPACmethyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)c1
InChIInChI=1S/C21H18ClNO4S/c1-3-27-16-6-4-5-14(11-16)19(24)23-20-18(21(25)26-2)17(12-28-20)13-7-9-15(22)10-8-13/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyMBKQCZNHAASHHR-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.51
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 108801740) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID108801740
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)c1
InChIInChI=1S/C21H18ClNO4S/c1-3-27-16-6-4-5-14(11-16)19(24)23-20-18(21(25)26-2)17(12-28-20)13-7-9-15(22)10-8-13/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyMBKQCZNHAASHHR-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.51
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

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
methyl 4-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 1223114
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
methyl 4-phenyl-2-[(3-pyridin-2-yloxybenzoyl)amino]thiophene-3-carboxylate
CID 90596768
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate (CID 108801740) is methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate is CCOc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)c1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MBKQCZNHAASHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-3-27-16-6-4-5-14(11-16)19(24)23-20-18(21(25)26-2)17(12-28-20)13-7-9-15(22)10-8-13/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 108801740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).