methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

C23H20N4O8S — CID 17062524

IUPACmethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C23H20N4O8S/c1-12-18(23(30)35-3)22(36-19(12)21(29)24-13(2)14-7-5-4-6-8-14)25-20(28)15-9-16(26(31)32)11-17(10-15)27(33)34/h4-11,13H,1-3H3,(H,24,29)(H,25,28)
InChIKeySDFJCPIFTXCYJC-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.40
Rot. Bonds8

About methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate

methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (PubChem CID 17062524) has the molecular formula C23H20N4O8S and a molecular weight of 512.50 g/mol. Its IUPAC name is methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
PubChem CID17062524
Molecular FormulaC23H20N4O8S
Molecular Weight512.50 g/mol
Exact Mass512.10
IUPAC Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)NC(C)c2ccccc2)c1C
InChIInChI=1S/C23H20N4O8S/c1-12-18(23(30)35-3)22(36-19(12)21(29)24-13(2)14-7-5-4-6-8-14)25-20(28)15-9-16(26(31)32)11-17(10-15)27(33)34/h4-11,13H,1-3H3,(H,24,29)(H,25,28)
InChIKeySDFJCPIFTXCYJC-UHFFFAOYSA-N
XLogP4.40
TPSA170.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061616
methyl 5-(benzylcarbamoyl)-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17062815
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 17061139
ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
ethyl 4-methyl-2-(2-methylpropanoylamino)-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062596
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate (CID 17062524) is methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)NC(C)c2ccccc2)c1C.
What is the InChIKey of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is SDFJCPIFTXCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O8S/c1-12-18(23(30)35-3)22(36-19(12)21(29)24-13(2)14-7-5-4-6-8-14)25-20(28)15-9-16(26(31)32)11-17(10-15)27(33)34/h4-11,13H,1-3H3,(H,24,29)(H,25,28).
What are the key properties of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate?
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 512.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 17062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).