4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid

C26H25ClN4O7S — CID 90291282

IUPAC4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CC(=O)N(CC(=O)O)Cc1csc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C26H25ClN4O7S/c1-14(8-22(32)31(12-23(33)34)11-15-9-21(24(35)36)39-13-15)19-7-6-18(10-20(19)27)38-25(37)16-2-4-17(5-3-16)30-26(28)29/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
InChIKeyFUXANKFCACBZAG-UHFFFAOYSA-N
MW573.03 g/mol
LogP3.83
Rot. Bonds11

About 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid

4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90291282) has the molecular formula C26H25ClN4O7S and a molecular weight of 573.03 g/mol. Its IUPAC name is 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID90291282
Molecular FormulaC26H25ClN4O7S
Molecular Weight573.03 g/mol
Exact Mass572.11
IUPAC Name4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CC(=O)N(CC(=O)O)Cc1csc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C26H25ClN4O7S/c1-14(8-22(32)31(12-23(33)34)11-15-9-21(24(35)36)39-13-15)19-7-6-18(10-20(19)27)38-25(37)16-2-4-17(5-3-16)30-26(28)29/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
InChIKeyFUXANKFCACBZAG-UHFFFAOYSA-N
XLogP3.83
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.03
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 90291282) is 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid is CC(CC(=O)N(CC(=O)O)Cc1csc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl.
What is the InChIKey of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FUXANKFCACBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O7S/c1-14(8-22(32)31(12-23(33)34)11-15-9-21(24(35)36)39-13-15)19-7-6-18(10-20(19)27)38-25(37)16-2-4-17(5-3-16)30-26(28)29/h2-7,9-10,13-14H,8,11-12H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30).
What are the key properties of 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 573.03 g/mol, XLogP of 3.83, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]butanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90291282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).