N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C25H30N4O5S — CID 30549132

IUPACN-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOc1ccc([C@H](CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)N2CCOCC2)cc1OC
InChIInChI=1S/C25H30N4O5S/c1-32-21-8-7-17(15-22(21)33-2)20(28-11-13-34-14-12-28)16-26-23(30)9-10-29-24(31)18-5-3-4-6-19(18)27-25(29)35/h3-8,15,20H,9-14,16H2,1-2H3,(H,26,30)(H,27,35)/t20-/m0/s1
InChIKeyPGMQQVDGOFWCJV-FQEVSTJZSA-N
MW498.61 g/mol
LogP2.66
Rot. Bonds9

About N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 30549132) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID30549132
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCOc1ccc([C@H](CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)N2CCOCC2)cc1OC
InChIInChI=1S/C25H30N4O5S/c1-32-21-8-7-17(15-22(21)33-2)20(28-11-13-34-14-12-28)16-26-23(30)9-10-29-24(31)18-5-3-4-6-19(18)27-25(29)35/h3-8,15,20H,9-14,16H2,1-2H3,(H,26,30)(H,27,35)/t20-/m0/s1
InChIKeyPGMQQVDGOFWCJV-FQEVSTJZSA-N
XLogP2.66
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30549337
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(1H-indol-3-yl)acetamide
CID 46517704
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2,4-dioxoquinazolin-1-yl)acetamide
CID 43045688
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43044903
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]pent-4-enamide
CID 95285110
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119830133
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 24647066
1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
CID 47012803
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46525247
4-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]butanamide
CID 46472197

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 30549132) is N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is COc1ccc([C@H](CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)N2CCOCC2)cc1OC.
What is the InChIKey of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is PGMQQVDGOFWCJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-32-21-8-7-17(15-22(21)33-2)20(28-11-13-34-14-12-28)16-26-23(30)9-10-29-24(31)18-5-3-4-6-19(18)27-25(29)35/h3-8,15,20H,9-14,16H2,1-2H3,(H,26,30)(H,27,35)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 498.61 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 30549132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).