N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide

C13H15N3O2S — CID 2141449

IUPACN-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)NCCCO
InChIInChI=1S/C13H15N3O2S/c17-7-3-6-14-12(18)8-19-13-10-4-1-2-5-11(10)15-9-16-13/h1-2,4-5,9,17H,3,6-8H2,(H,14,18)
InChIKeyXJJAVFAFSKEKHF-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.22
Rot. Bonds6

About N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide

N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 2141449) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide
PubChem CID2141449
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide
SMILESO=C(CSc1ncnc2ccccc12)NCCCO
InChIInChI=1S/C13H15N3O2S/c17-7-3-6-14-12(18)8-19-13-10-4-1-2-5-11(10)15-9-16-13/h1-2,4-5,9,17H,3,6-8H2,(H,14,18)
InChIKeyXJJAVFAFSKEKHF-UHFFFAOYSA-N
XLogP1.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
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)-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide (CID 2141449) is N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide is O=C(CSc1ncnc2ccccc12)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is XJJAVFAFSKEKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-7-3-6-14-12(18)8-19-13-10-4-1-2-5-11(10)15-9-16-13/h1-2,4-5,9,17H,3,6-8H2,(H,14,18).
What are the key properties of N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide?
N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 277.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 2141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).