3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

C22H25N3O5S — CID 5158909

IUPAC3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C22H25N3O5S/c1-3-29-20(30-4-2)13-14-24-21(26)18-7-5-6-8-19(18)23-22(24)31-15-16-9-11-17(12-10-16)25(27)28/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyONRKVBIKXKURQN-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.39
Rot. Bonds11

About 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 5158909) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID5158909
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC
InChIInChI=1S/C22H25N3O5S/c1-3-29-20(30-4-2)13-14-24-21(26)18-7-5-6-8-19(18)23-22(24)31-15-16-9-11-17(12-10-16)25(27)28/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyONRKVBIKXKURQN-UHFFFAOYSA-N
XLogP4.39
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
CID 2190746
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
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
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 9360367

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 5158909) is 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is CCOC(CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is ONRKVBIKXKURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-29-20(30-4-2)13-14-24-21(26)18-7-5-6-8-19(18)23-22(24)31-15-16-9-11-17(12-10-16)25(27)28/h5-12,20H,3-4,13-15H2,1-2H3.
What are the key properties of 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 443.53 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5158909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).