methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate

C20H16ClNO4S2 — CID 108807715

IUPACmethyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H16ClNO4S2/c1-26-20(25)18-14(12-4-6-13(21)7-5-12)11-28-19(18)22-17(24)9-8-15(23)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,22,24)
InChIKeyQVDDKRLSAUCDHR-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate (PubChem CID 108807715) has the molecular formula C20H16ClNO4S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
PubChem CID108807715
Molecular FormulaC20H16ClNO4S2
Molecular Weight433.94 g/mol
Exact Mass433.02
IUPAC Namemethyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C20H16ClNO4S2/c1-26-20(25)18-14(12-4-6-13(21)7-5-12)11-28-19(18)22-17(24)9-8-15(23)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,22,24)
InChIKeyQVDDKRLSAUCDHR-UHFFFAOYSA-N
XLogP5.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorophenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiophene-3-carboxylate
CID 108807128
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate (CID 108807715) is methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCC(=O)c1cccs1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate?
The InChIKey is QVDDKRLSAUCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S2/c1-26-20(25)18-14(12-4-6-13(21)7-5-12)11-28-19(18)22-17(24)9-8-15(23)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,22,24).
What are the key properties of methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 108807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).