methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

C22H20ClNO4S — CID 2241801

IUPACmethyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)OC)cc1
InChIInChI=1S/C22H20ClNO4S/c1-3-12-28-15-10-8-14(9-11-15)17-13-29-21(19(17)22(26)27-2)24-20(25)16-6-4-5-7-18(16)23/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyGWAOGWPNDVMHSL-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.90
Rot. Bonds7

About methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate

methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (PubChem CID 2241801) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
PubChem CID2241801
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Namemethyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)OC)cc1
InChIInChI=1S/C22H20ClNO4S/c1-3-12-28-15-10-8-14(9-11-15)17-13-29-21(19(17)22(26)27-2)24-20(25)16-6-4-5-7-18(16)23/h4-11,13H,3,12H2,1-2H3,(H,24,25)
InChIKeyGWAOGWPNDVMHSL-UHFFFAOYSA-N
XLogP5.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.90
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-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241784
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 23848206
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
2-[(2-chlorobenzoyl)amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 2323012
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3581620
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate (CID 2241801) is methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is CCCOc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
The InChIKey is GWAOGWPNDVMHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c1-3-12-28-15-10-8-14(9-11-15)17-13-29-21(19(17)22(26)27-2)24-20(25)16-6-4-5-7-18(16)23/h4-11,13H,3,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate?
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).