CID 88576712

C32H28BFN6O4S — CID 88576712

IUPAC—
SMILES[B]N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)nc1
InChIInChI=1S/C32H28BFN6O4S/c1-43-16-15-38(33)20-21-7-9-25(36-19-21)29-18-26-30(45-29)28(11-12-35-26)44-27-10-8-22(17-24(27)34)37-31(41)40-14-13-39(32(40)42)23-5-3-2-4-6-23/h2-12,17-19H,13-16,20H2,1H3,(H,37,41)
InChIKeyXEPRWUCADWAMQF-UHFFFAOYSA-N
MW622.49 g/mol
LogP6.30
Rot. Bonds10

About CID 88576712

CID 88576712 (PubChem CID 88576712) has the molecular formula C32H28BFN6O4S and a molecular weight of 622.49 g/mol.

Molecular Properties

Compound NameCID 88576712
PubChem CID88576712
Molecular FormulaC32H28BFN6O4S
Molecular Weight622.49 g/mol
Exact Mass622.20
IUPAC Name—
SMILES[B]N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)nc1
InChIInChI=1S/C32H28BFN6O4S/c1-43-16-15-38(33)20-21-7-9-25(36-19-21)29-18-26-30(45-29)28(11-12-35-26)44-27-10-8-22(17-24(27)34)37-31(41)40-14-13-39(32(40)42)23-5-3-2-4-6-23/h2-12,17-19H,13-16,20H2,1H3,(H,37,41)
InChIKeyXEPRWUCADWAMQF-UHFFFAOYSA-N
XLogP6.30
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 88576712 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[6-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 71027919
tert-butyl N-[[6-[7-[2-fluoro-4-[2-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)ethyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 158131674
1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one
CID 158131673
N-[4-[2-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 25055100
N-[3-fluoro-4-[2-[4-[(2-methylperoxysulfanylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 59684966
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-hydroxy-N-(2-methoxyethyl)propanamide
CID 67444246
N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride
CID 139513300
methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 58236566
N-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 58790305
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
CID 123739029
N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-hydroxy-4-methyl-1-phenyl-2H-pyridine-3-carboxamide
CID 139520757
N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 56953172

Frequently Asked Questions

What is the IUPAC name of CID 88576712?
The IUPAC name of CID 88576712 (CID 88576712) is not available.
What is the SMILES notation for CID 88576712?
The canonical SMILES for CID 88576712 is [B]N(CCOC)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)nc1.
What is the InChIKey of CID 88576712?
The InChIKey is XEPRWUCADWAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BFN6O4S/c1-43-16-15-38(33)20-21-7-9-25(36-19-21)29-18-26-30(45-29)28(11-12-35-26)44-27-10-8-22(17-24(27)34)37-31(41)40-14-13-39(32(40)42)23-5-3-2-4-6-23/h2-12,17-19H,13-16,20H2,1H3,(H,37,41).
What are the key properties of CID 88576712?
CID 88576712 has a molecular weight of 622.49 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88576712 is sourced from PubChem (CID 88576712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).