N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide

C19H19N3O3S — CID 135455107

IUPACN-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide
SMILESO=C(NCCCO)c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O3S/c23-11-3-10-20-17(24)14-8-6-13(7-9-14)12-26-19-21-16-5-2-1-4-15(16)18(25)22-19/h1-2,4-9,23H,3,10-12H2,(H,20,24)(H,21,22,25)
InChIKeyWFUQOMBZSFEUCK-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.33
Rot. Bonds7

About N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide

N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide (PubChem CID 135455107) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide
PubChem CID135455107
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide
SMILESO=C(NCCCO)c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O3S/c23-11-3-10-20-17(24)14-8-6-13(7-9-14)12-26-19-21-16-5-2-1-4-15(16)18(25)22-19/h1-2,4-9,23H,3,10-12H2,(H,20,24)(H,21,22,25)
InChIKeyWFUQOMBZSFEUCK-UHFFFAOYSA-N
XLogP2.33
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide (CID 135455107) is N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide is O=C(NCCCO)c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is WFUQOMBZSFEUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-11-3-10-20-17(24)14-8-6-13(7-9-14)12-26-19-21-16-5-2-1-4-15(16)18(25)22-19/h1-2,4-9,23H,3,10-12H2,(H,20,24)(H,21,22,25).
What are the key properties of N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide?
N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 369.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 135455107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).