[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate

C45H29F3N2O7S2 — CID 87307856

IUPAC[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
SMILESCc1c(F)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)OC(=O)c2c(-c3ccc(C4CC4)c(F)c3F)csc2NC(=O)c2cc3ccccc3o2)c1C
InChIInChI=1S/C45H29F3N2O7S2/c1-21-22(2)31(46)16-15-26(21)29-19-58-42(49-40(51)34-17-24-7-3-5-9-32(24)55-34)36(29)44(53)57-45(54)37-30(28-14-13-27(23-11-12-23)38(47)39(28)48)20-59-43(37)50-41(52)35-18-25-8-4-6-10-33(25)56-35/h3-10,13-20,23H,11-12H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyMREPLVFGUTZZJR-UHFFFAOYSA-N
MW830.86 g/mol
LogP12.05
Rot. Bonds9

About [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate

[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 87307856) has the molecular formula C45H29F3N2O7S2 and a molecular weight of 830.86 g/mol. Its IUPAC name is [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
PubChem CID87307856
Molecular FormulaC45H29F3N2O7S2
Molecular Weight830.86 g/mol
Exact Mass830.14
IUPAC Name[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate
SMILESCc1c(F)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)OC(=O)c2c(-c3ccc(C4CC4)c(F)c3F)csc2NC(=O)c2cc3ccccc3o2)c1C
InChIInChI=1S/C45H29F3N2O7S2/c1-21-22(2)31(46)16-15-26(21)29-19-58-42(49-40(51)34-17-24-7-3-5-9-32(24)55-34)36(29)44(53)57-45(54)37-30(28-14-13-27(23-11-12-23)38(47)39(28)48)20-59-43(37)50-41(52)35-18-25-8-4-6-10-33(25)56-35/h3-10,13-20,23H,11-12H2,1-2H3,(H,49,51)(H,50,52)
InChIKeyMREPLVFGUTZZJR-UHFFFAOYSA-N
XLogP12.05
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.86
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
CID 143950022
2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 87307939
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
tert-butyl 2-(1-benzofuran-2-carbonylamino)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylate
CID 59225732
ethyl 2-(1-benzofuran-2-carbonylamino)thiophene-3-carboxylate
CID 8718221
N-(3-carbamoyl-4-methyl-5-propylthiophen-2-yl)-1-benzofuran-2-carboxamide
CID 70985465
3-(1-benzofuran-2-carbonylamino)-4-fluorobenzoic acid
CID 75414482
2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
CID 67204532

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate (CID 87307856) is [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate is Cc1c(F)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)OC(=O)c2c(-c3ccc(C4CC4)c(F)c3F)csc2NC(=O)c2cc3ccccc3o2)c1C.
What is the InChIKey of [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is MREPLVFGUTZZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29F3N2O7S2/c1-21-22(2)31(46)16-15-26(21)29-19-58-42(49-40(51)34-17-24-7-3-5-9-32(24)55-34)36(29)44(53)57-45(54)37-30(28-14-13-27(23-11-12-23)38(47)39(28)48)20-59-43(37)50-41(52)35-18-25-8-4-6-10-33(25)56-35/h3-10,13-20,23H,11-12H2,1-2H3,(H,49,51)(H,50,52).
What are the key properties of [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate?
[2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 830.86 g/mol, XLogP of 12.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-carbonylamino)-4-(4-cyclopropyl-2,3-difluorophenyl)thiophene-3-carbonyl] 2-(1-benzofuran-2-carbonylamino)-4-(4-fluoro-2,3-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 87307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).