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

C18H17N3O4S — CID 2575446

IUPAC3-(3-hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESC1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCCO
InChIInChI=1S/C18H17N3O4S/c22-11-3-10-20-17(23)15-4-1-2-5-16(15)19-18(20)26-12-13-6-8-14(9-7-13)21(24)25/h1-2,4-9,22H,3,10-12H2
InChIKeyOAOTWXULGRNPFN-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.80
Rot. Bonds6

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

3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2575446) has the molecular formula C18H17N3O4S and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2575446
Molecular FormulaC18H17N3O4S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name3-(3-hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESC1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCCO
InChIInChI=1S/C18H17N3O4S/c22-11-3-10-20-17(23)15-4-1-2-5-16(15)19-18(20)26-12-13-6-8-14(9-7-13)21(24)25/h1-2,4-9,22H,3,10-12H2
InChIKeyOAOTWXULGRNPFN-UHFFFAOYSA-N
XLogP2.80
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity543

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954411
4-(((3-allyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)-N-(2-hydroxyethyl)benzamide
CID 1632793
N,N-Diethyl-2-(3-isopropoxy-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 3785919
3-Benzyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 1815495
N-(3-hydroxypropyl)-4-{[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]methyl}benzamide
CID 135455107
3-(4-Methylphenyl)-2-((4-nitrobenzyl)thio)-4(3H)-quinazolinone
CID 1051827
2-{[(4-Nitrophenyl)methyl]sulfanyl}-3,4-dihydroquinazolin-4-one
CID 135459359
3-Benzyl-2-ethylthio-6-nitro-quinazolin-4(3H)-one
CID 46886465
2-Allylthio-3-benzyl-6-nitro-quinazolin-4(3H)-one
CID 46886486
2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 660296
2-({3-[2-(diethylamino)-2-oxoethoxy]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)-N,N-diethylacetamide
CID 663088
3-ethyl-2-((2-oxo-2-phenylethyl)thio)quinazolin-4(3H)-one
CID 711014

Frequently Asked Questions

What is the IUPAC name of 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 2575446) is 3-(3-hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC=C(C=C3)[N+](=O)[O-])CCCO.
What is the InChIKey of 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is OAOTWXULGRNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-11-3-10-20-17(23)15-4-1-2-5-16(15)19-18(20)26-12-13-6-8-14(9-7-13)21(24)25/h1-2,4-9,22H,3,10-12H2.
What are the key properties of 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 371.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2575446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).