CID 89202296

C20H12BNO3S2 — CID 89202296

IUPAC—
SMILES[B]c1ccc(-c2csc(NC(=O)c3ccc4sccc4c3)c2C(=O)O)cc1
InChIInChI=1S/C20H12BNO3S2/c21-14-4-1-11(2-5-14)15-10-27-19(17(15)20(24)25)22-18(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25)
InChIKeyJTANHOXDZLKEHE-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.37
Rot. Bonds4

About CID 89202296

CID 89202296 (PubChem CID 89202296) has the molecular formula C20H12BNO3S2 and a molecular weight of 389.27 g/mol.

Molecular Properties

Compound NameCID 89202296
PubChem CID89202296
Molecular FormulaC20H12BNO3S2
Molecular Weight389.27 g/mol
Exact Mass389.04
IUPAC Name—
SMILES[B]c1ccc(-c2csc(NC(=O)c3ccc4sccc4c3)c2C(=O)O)cc1
InChIInChI=1S/C20H12BNO3S2/c21-14-4-1-11(2-5-14)15-10-27-19(17(15)20(24)25)22-18(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25)
InChIKeyJTANHOXDZLKEHE-UHFFFAOYSA-N
XLogP4.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 89458366
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184

Frequently Asked Questions

What is the IUPAC name of CID 89202296?
The IUPAC name of CID 89202296 (CID 89202296) is not available.
What is the SMILES notation for CID 89202296?
The canonical SMILES for CID 89202296 is [B]c1ccc(-c2csc(NC(=O)c3ccc4sccc4c3)c2C(=O)O)cc1.
What is the InChIKey of CID 89202296?
The InChIKey is JTANHOXDZLKEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BNO3S2/c21-14-4-1-11(2-5-14)15-10-27-19(17(15)20(24)25)22-18(23)13-3-6-16-12(9-13)7-8-26-16/h1-10H,(H,22,23)(H,24,25).
What are the key properties of CID 89202296?
CID 89202296 has a molecular weight of 389.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89202296 is sourced from PubChem (CID 89202296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).