N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C25H29N3O3S — CID 16510467

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
InChIInChI=1S/C25H29N3O3S/c1-17(2)31-14-6-13-28-24(30)21-9-3-4-10-22(21)27-25(28)32-16-23(29)26-20-12-11-18-7-5-8-19(18)15-20/h3-4,9-12,15,17H,5-8,13-14,16H2,1-2H3,(H,26,29)
InChIKeyQMSJSSCCGRYEBO-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.43
Rot. Bonds9

About N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 16510467) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID16510467
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCC(C)OCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O
InChIInChI=1S/C25H29N3O3S/c1-17(2)31-14-6-13-28-24(30)21-9-3-4-10-22(21)27-25(28)32-16-23(29)26-20-12-11-18-7-5-8-19(18)15-20/h3-4,9-12,15,17H,5-8,13-14,16H2,1-2H3,(H,26,29)
InChIKeyQMSJSSCCGRYEBO-UHFFFAOYSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533
N-(4-morpholin-4-ylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 29330541
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2489407
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059664
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
N-[1-(2-methoxyphenyl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 55366079
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42156695

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 16510467) is N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is CC(C)OCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is QMSJSSCCGRYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(2)31-14-6-13-28-24(30)21-9-3-4-10-22(21)27-25(28)32-16-23(29)26-20-12-11-18-7-5-8-19(18)15-20/h3-4,9-12,15,17H,5-8,13-14,16H2,1-2H3,(H,26,29).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 451.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16510467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).