CID 89247125

C25H31BN4OS — CID 89247125

IUPAC—
SMILES[B]c1ccc2nc(SCc3cc(C)cc(C)c3)n(CCCN3CCN(C)CC3)c(=O)c2c1
InChIInChI=1S/C25H31BN4OS/c1-18-13-19(2)15-20(14-18)17-32-25-27-23-6-5-21(26)16-22(23)24(31)30(25)8-4-7-29-11-9-28(3)10-12-29/h5-6,13-16H,4,7-12,17H2,1-3H3
InChIKeyAUSAXHCPQNMBHD-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.74
Rot. Bonds7

About CID 89247125

CID 89247125 (PubChem CID 89247125) has the molecular formula C25H31BN4OS and a molecular weight of 446.43 g/mol.

Molecular Properties

Compound NameCID 89247125
PubChem CID89247125
Molecular FormulaC25H31BN4OS
Molecular Weight446.43 g/mol
Exact Mass446.23
IUPAC Name—
SMILES[B]c1ccc2nc(SCc3cc(C)cc(C)c3)n(CCCN3CCN(C)CC3)c(=O)c2c1
InChIInChI=1S/C25H31BN4OS/c1-18-13-19(2)15-20(14-18)17-32-25-27-23-6-5-21(26)16-22(23)24(31)30(25)8-4-7-29-11-9-28(3)10-12-29/h5-6,13-16H,4,7-12,17H2,1-3H3
InChIKeyAUSAXHCPQNMBHD-UHFFFAOYSA-N
XLogP2.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89247124
CID 89247124
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
CID 51365359
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide
CID 159931759
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2089296
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-(3-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 4963457
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4817925
3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
CID 174352523
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2420603

Frequently Asked Questions

What is the IUPAC name of CID 89247125?
The IUPAC name of CID 89247125 (CID 89247125) is not available.
What is the SMILES notation for CID 89247125?
The canonical SMILES for CID 89247125 is [B]c1ccc2nc(SCc3cc(C)cc(C)c3)n(CCCN3CCN(C)CC3)c(=O)c2c1.
What is the InChIKey of CID 89247125?
The InChIKey is AUSAXHCPQNMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN4OS/c1-18-13-19(2)15-20(14-18)17-32-25-27-23-6-5-21(26)16-22(23)24(31)30(25)8-4-7-29-11-9-28(3)10-12-29/h5-6,13-16H,4,7-12,17H2,1-3H3.
What are the key properties of CID 89247125?
CID 89247125 has a molecular weight of 446.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89247125 is sourced from PubChem (CID 89247125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).