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

C23H31N3O4S — CID 110529658

IUPAC2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)COc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C23H31N3O4S/c1-4-11-26(12-5-2)20(28)14-30-18-10-9-15(13-19(18)29-3)22-21-16(24-23(31)25-22)7-6-8-17(21)27/h9-10,13,22H,4-8,11-12,14H2,1-3H3,(H2,24,25,31)
InChIKeyYHGZQJISSRJYEL-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.25
Rot. Bonds9

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

2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide (PubChem CID 110529658) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 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,N-dipropylacetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
PubChem CID110529658
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)COc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C23H31N3O4S/c1-4-11-26(12-5-2)20(28)14-30-18-10-9-15(13-19(18)29-3)22-21-16(24-23(31)25-22)7-6-8-17(21)27/h9-10,13,22H,4-8,11-12,14H2,1-3H3,(H2,24,25,31)
InChIKeyYHGZQJISSRJYEL-UHFFFAOYSA-N
XLogP3.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-(4-methylphenyl)acetamide
CID 110529670
propan-2-yl 4-[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847334
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
ethyl 2-[4-[(4R)-5-carbamoyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 987028
4-(3-ethoxy-4-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 23968011
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529575
cyclohexyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848436
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
9-(3-methoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2921589
cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399166

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,N-dipropylacetamide?
The IUPAC name of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide (CID 110529658) is 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide.
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,N-dipropylacetamide?
The canonical SMILES for 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide is CCCN(CCC)C(=O)COc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide?
The InChIKey is YHGZQJISSRJYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-11-26(12-5-2)20(28)14-30-18-10-9-15(13-19(18)29-3)22-21-16(24-23(31)25-22)7-6-8-17(21)27/h9-10,13,22H,4-8,11-12,14H2,1-3H3,(H2,24,25,31).
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,N-dipropylacetamide?
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide has a molecular weight of 445.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 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,N-dipropylacetamide is sourced from PubChem (CID 110529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).