methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate

C21H19N3O6S — CID 23990041

IUPACmethyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-30-21(27)18-15(13-5-3-2-4-6-13)12-31-20(18)23-19(26)14-7-8-16(22-9-10-25)17(11-14)24(28)29/h2-8,11-12,22,25H,9-10H2,1H3,(H,23,26)
InChIKeyGTIZTKXCKVUPOV-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.77
Rot. Bonds8

About methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 23990041) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID23990041
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Namemethyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-30-21(27)18-15(13-5-3-2-4-6-13)12-31-20(18)23-19(26)14-7-8-16(22-9-10-25)17(11-14)24(28)29/h2-8,11-12,22,25H,9-10H2,1H3,(H,23,26)
InChIKeyGTIZTKXCKVUPOV-UHFFFAOYSA-N
XLogP3.77
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
methyl 4-(4-chlorophenyl)-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3382929
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
2-[(4-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxamide
CID 3357190
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate (CID 23990041) is methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is GTIZTKXCKVUPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-30-21(27)18-15(13-5-3-2-4-6-13)12-31-20(18)23-19(26)14-7-8-16(22-9-10-25)17(11-14)24(28)29/h2-8,11-12,22,25H,9-10H2,1H3,(H,23,26).
What are the key properties of methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 23990041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).