methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate

C21H17ClN2O5S — CID 19211648

IUPACmethyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O5S/c1-11-9-14(7-8-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-5-4-6-15(22)10-13/h4-10H,1-3H3,(H,23,25)
InChIKeySFVCYOLPGSNJRC-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.63
Rot. Bonds5

About methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 19211648) has the molecular formula C21H17ClN2O5S and a molecular weight of 444.90 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID19211648
Molecular FormulaC21H17ClN2O5S
Molecular Weight444.90 g/mol
Exact Mass444.05
IUPAC Namemethyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN2O5S/c1-11-9-14(7-8-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-5-4-6-15(22)10-13/h4-10H,1-3H3,(H,23,25)
InChIKeySFVCYOLPGSNJRC-UHFFFAOYSA-N
XLogP5.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
methyl 4-(3-chlorophenyl)-5-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217402
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
propan-2-yl 2-[(4-methoxy-3-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 1009092
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 19211648) is methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is SFVCYOLPGSNJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5S/c1-11-9-14(7-8-16(11)24(27)28)19(25)23-20-18(21(26)29-3)17(12(2)30-20)13-5-4-6-15(22)10-13/h4-10H,1-3H3,(H,23,25).
What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 444.90 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-5-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19211648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).