2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide

C24H25N3O4S — CID 110529670

IUPAC2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H25N3O4S/c1-14-6-9-16(10-7-14)25-21(29)13-31-19-11-8-15(12-20(19)30-2)23-22-17(26-24(32)27-23)4-3-5-18(22)28/h6-12,23H,3-5,13H2,1-2H3,(H,25,29)(H2,26,27,32)
InChIKeyQIOUPMADBSCEFC-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.55
Rot. Bonds6

About 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide

2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 110529670) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID110529670
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H25N3O4S/c1-14-6-9-16(10-7-14)25-21(29)13-31-19-11-8-15(12-20(19)30-2)23-22-17(26-24(32)27-23)4-3-5-18(22)28/h6-12,23H,3-5,13H2,1-2H3,(H,25,29)(H2,26,27,32)
InChIKeyQIOUPMADBSCEFC-UHFFFAOYSA-N
XLogP3.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
CID 110529658
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126232642
N-(3-chloro-4-methylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 126267968
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233934
N-(2,3-dimethylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 126265320
2-[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126388850
methyl 6-butyl-4-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847448
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17213450
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 1006823
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229255
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-9-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 135932733

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide (CID 110529670) is 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is QIOUPMADBSCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-14-6-9-16(10-7-14)25-21(29)13-31-19-11-8-15(12-20(19)30-2)23-22-17(26-24(32)27-23)4-3-5-18(22)28/h6-12,23H,3-5,13H2,1-2H3,(H,25,29)(H2,26,27,32).
What are the key properties of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 110529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).