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

C24H22ClN5O7S — CID 71516655

IUPAC4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(C(=O)N(CC(=O)O)Cc1csc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C24H22ClN5O7S/c1-29(24(36)30(11-20(31)32)10-13-8-19(21(33)34)38-12-13)18-7-6-16(9-17(18)25)37-22(35)14-2-4-15(5-3-14)28-23(26)27/h2-9,12H,10-11H2,1H3,(H,31,32)(H,33,34)(H4,26,27,28)
InChIKeyHLWMMEAEAVDFEW-UHFFFAOYSA-N
MW559.99 g/mol
LogP3.37
Rot. Bonds9

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

4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 71516655) has the molecular formula C24H22ClN5O7S and a molecular weight of 559.99 g/mol. Its IUPAC name is 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID71516655
Molecular FormulaC24H22ClN5O7S
Molecular Weight559.99 g/mol
Exact Mass559.09
IUPAC Name4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCN(C(=O)N(CC(=O)O)Cc1csc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1Cl
InChIInChI=1S/C24H22ClN5O7S/c1-29(24(36)30(11-20(31)32)10-13-8-19(21(33)34)38-12-13)18-7-6-16(9-17(18)25)37-22(35)14-2-4-15(5-3-14)28-23(26)27/h2-9,12H,10-11H2,1H3,(H,31,32)(H,33,34)(H4,26,27,28)
InChIKeyHLWMMEAEAVDFEW-UHFFFAOYSA-N
XLogP3.37
TPSA188.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 53.37
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-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid (CID 71516655) is 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid is CN(C(=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-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HLWMMEAEAVDFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O7S/c1-29(24(36)30(11-20(31)32)10-13-8-19(21(33)34)38-12-13)18-7-6-16(9-17(18)25)37-22(35)14-2-4-15(5-3-14)28-23(26)27/h2-9,12H,10-11H2,1H3,(H,31,32)(H,33,34)(H4,26,27,28).
What are the key properties of 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid?
4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 559.99 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-methylcarbamoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71516655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).