3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one

C24H25N3O3S — CID 56960249

IUPAC3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(c4ccccc24)NCN([C@H]2CCOC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C24H25N3O3S/c1-31-22-7-6-15(12-25-22)10-16-11-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-8-9-30-13-21(20)28/h2-7,11-12,20-21,26,28H,8-10,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyTWQFNBORKQEXKR-SFTDATJTSA-N
MW435.55 g/mol
LogP3.52
Rot. Bonds4

About 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one

3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one (PubChem CID 56960249) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one
PubChem CID56960249
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(c4ccccc24)NCN([C@H]2CCOC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C24H25N3O3S/c1-31-22-7-6-15(12-25-22)10-16-11-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-8-9-30-13-21(20)28/h2-7,11-12,20-21,26,28H,8-10,13-14H2,1H3/t20-,21-/m0/s1
InChIKeyTWQFNBORKQEXKR-SFTDATJTSA-N
XLogP3.52
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one (CID 56960249) is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one is CSc1ccc(Cc2cc3c(c4ccccc24)NCN([C@H]2CCOC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is TWQFNBORKQEXKR-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-31-22-7-6-15(12-25-22)10-16-11-19-23(18-5-3-2-4-17(16)18)26-14-27(24(19)29)20-8-9-30-13-21(20)28/h2-7,11-12,20-21,26,28H,8-10,13-14H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one?
3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-1,2-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 56960249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).