N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

C22H25N3O3S — CID 78343273

IUPACN-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESCOc1ccccc1CNC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C22H25N3O3S/c1-28-19-12-7-4-9-16(19)15-23-20(26)13-3-2-8-14-25-21(27)17-10-5-6-11-18(17)24-22(25)29/h4-7,9-12,17H,2-3,8,13-15H2,1H3,(H,23,26)
InChIKeyQMBRPJXWKIQUTN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.18
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide

N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (PubChem CID 78343273) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
PubChem CID78343273
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
SMILESCOc1ccccc1CNC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C22H25N3O3S/c1-28-19-12-7-4-9-16(19)15-23-20(26)13-3-2-8-14-25-21(27)17-10-5-6-11-18(17)24-22(25)29/h4-7,9-12,17H,2-3,8,13-15H2,1H3,(H,23,26)
InChIKeyQMBRPJXWKIQUTN-UHFFFAOYSA-N
XLogP3.18
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylhexanamide
CID 78326031
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78350521
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
CID 78328371
5-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pentanamide
CID 110297825
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
N-[6-[(2-methoxyphenyl)methylamino]-6-oxohexyl]benzamide
CID 110838952
3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 73327009

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide (CID 78343273) is N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is COc1ccccc1CNC(=O)CCCCCN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
The InChIKey is QMBRPJXWKIQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-28-19-12-7-4-9-16(19)15-23-20(26)13-3-2-8-14-25-21(27)17-10-5-6-11-18(17)24-22(25)29/h4-7,9-12,17H,2-3,8,13-15H2,1H3,(H,23,26).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide?
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide has a molecular weight of 411.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 78343273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).