CID 89247124

C20H21BN4O3S — CID 89247124

IUPAC—
SMILES[B]c1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)n(CCCN(C)C)c(=O)c2c1
InChIInChI=1S/C20H21BN4O3S/c1-23(2)10-3-11-24-19(26)17-12-15(21)6-9-18(17)22-20(24)29-13-14-4-7-16(8-5-14)25(27)28/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyFXAGZAYPWVMMBC-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.34
Rot. Bonds8

About CID 89247124

CID 89247124 (PubChem CID 89247124) has the molecular formula C20H21BN4O3S and a molecular weight of 408.29 g/mol.

Molecular Properties

Compound NameCID 89247124
PubChem CID89247124
Molecular FormulaC20H21BN4O3S
Molecular Weight408.29 g/mol
Exact Mass408.14
IUPAC Name—
SMILES[B]c1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)n(CCCN(C)C)c(=O)c2c1
InChIInChI=1S/C20H21BN4O3S/c1-23(2)10-3-11-24-19(26)17-12-15(21)6-9-18(17)22-20(24)29-13-14-4-7-16(8-5-14)25(27)28/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyFXAGZAYPWVMMBC-UHFFFAOYSA-N
XLogP2.34
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
CID 174352523
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5158909
CID 89247125
CID 89247125
N-[(4-methoxyphenyl)methyl]-4-[6-[(4-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 5213389
2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
CID 51365359
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
CID 5125632
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666

Frequently Asked Questions

What is the IUPAC name of CID 89247124?
The IUPAC name of CID 89247124 (CID 89247124) is not available.
What is the SMILES notation for CID 89247124?
The canonical SMILES for CID 89247124 is [B]c1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)n(CCCN(C)C)c(=O)c2c1.
What is the InChIKey of CID 89247124?
The InChIKey is FXAGZAYPWVMMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O3S/c1-23(2)10-3-11-24-19(26)17-12-15(21)6-9-18(17)22-20(24)29-13-14-4-7-16(8-5-14)25(27)28/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of CID 89247124?
CID 89247124 has a molecular weight of 408.29 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89247124 is sourced from PubChem (CID 89247124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).