4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid

C23H22N2O4S — CID 88958050

IUPAC4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC/C(=N\NC(=O)C1C=CC(C(=O)O)=CC1)c1csc(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C23H22N2O4S/c1-13(24-25-22(27)15-6-8-16(9-7-15)23(28)29)19-12-30-21(20(19)26)18-10-5-14-3-2-4-17(14)11-18/h5-6,8-12,15,26H,2-4,7H2,1H3,(H,25,27)(H,28,29)/b24-13+
InChIKeyCBLDATAIGRNGSN-ZMOGYAJESA-N
MW422.51 g/mol
LogP4.04
Rot. Bonds5

About 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid

4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 88958050) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID88958050
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESC/C(=N\NC(=O)C1C=CC(C(=O)O)=CC1)c1csc(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C23H22N2O4S/c1-13(24-25-22(27)15-6-8-16(9-7-15)23(28)29)19-12-30-21(20(19)26)18-10-5-14-3-2-4-17(14)11-18/h5-6,8-12,15,26H,2-4,7H2,1H3,(H,25,27)(H,28,29)/b24-13+
InChIKeyCBLDATAIGRNGSN-ZMOGYAJESA-N
XLogP4.04
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 88958050) is 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid is C/C(=N\NC(=O)C1C=CC(C(=O)O)=CC1)c1csc(-c2ccc3c(c2)CCC3)c1O.
What is the InChIKey of 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CBLDATAIGRNGSN-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-13(24-25-22(27)15-6-8-16(9-7-15)23(28)29)19-12-30-21(20(19)26)18-10-5-14-3-2-4-17(14)11-18/h5-6,8-12,15,26H,2-4,7H2,1H3,(H,25,27)(H,28,29)/b24-13+.
What are the key properties of 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid?
4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 88958050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).