4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane

C45H42N4O10S2 — CID 145484532

IUPAC4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane
SMILESCC.CNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)cc2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)cc1.Nc1ccc(C=O)cc1
InChIInChI=1S/C36H29N3O9S2.C7H7NO.C2H6/c1-38-35(33(43)44)28(20-8-14-24(15-9-20)47-31(41)26-4-2-18-49-26)36(34(45)46,39-30(40)22-6-12-23(37)13-7-22)29(35)21-10-16-25(17-11-21)48-32(42)27-5-3-19-50-27;8-7-3-1-6(5-9)2-4-7;1-2/h2-19,28-29,38H,37H2,1H3,(H,39,40)(H,43,44)(H,45,46);1-5H,8H2;1-2H3
InChIKeyBSRSSWPRUFMTHH-UHFFFAOYSA-N
MW862.98 g/mol
LogP7.11
Rot. Bonds12

About 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane

4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane (PubChem CID 145484532) has the molecular formula C45H42N4O10S2 and a molecular weight of 862.98 g/mol. Its IUPAC name is 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane.

Molecular Properties

Compound Name4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane
PubChem CID145484532
Molecular FormulaC45H42N4O10S2
Molecular Weight862.98 g/mol
Exact Mass862.23
IUPAC Name4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane
SMILESCC.CNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)cc2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)cc1.Nc1ccc(C=O)cc1
InChIInChI=1S/C36H29N3O9S2.C7H7NO.C2H6/c1-38-35(33(43)44)28(20-8-14-24(15-9-20)47-31(41)26-4-2-18-49-26)36(34(45)46,39-30(40)22-6-12-23(37)13-7-22)29(35)21-10-16-25(17-11-21)48-32(42)27-5-3-19-50-27;8-7-3-1-6(5-9)2-4-7;1-2/h2-19,28-29,38H,37H2,1H3,(H,39,40)(H,43,44)(H,45,46);1-5H,8H2;1-2H3
InChIKeyBSRSSWPRUFMTHH-UHFFFAOYSA-N
XLogP7.11
TPSA237.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminobenzoyl)amino]-2,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-3-(methylamino)cyclobutane-1,3-dicarboxylic acid;cyclopropanecarbaldehyde;N-(4-formylphenyl)cyclopropanecarboxamide
CID 143686959
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate
CID 110518798
1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid
CID 143687006
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19658750
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane?
The IUPAC name of 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane (CID 145484532) is 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane.
What is the SMILES notation for 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane?
The canonical SMILES for 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane is CC.CNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)cc2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)cc1.Nc1ccc(C=O)cc1.
What is the InChIKey of 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane?
The InChIKey is BSRSSWPRUFMTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O9S2.C7H7NO.C2H6/c1-38-35(33(43)44)28(20-8-14-24(15-9-20)47-31(41)26-4-2-18-49-26)36(34(45)46,39-30(40)22-6-12-23(37)13-7-22)29(35)21-10-16-25(17-11-21)48-32(42)27-5-3-19-50-27;8-7-3-1-6(5-9)2-4-7;1-2/h2-19,28-29,38H,37H2,1H3,(H,39,40)(H,43,44)(H,45,46);1-5H,8H2;1-2H3.
What are the key properties of 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane?
4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane has a molecular weight of 862.98 g/mol, XLogP of 7.11, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane is sourced from PubChem (CID 145484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).