N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C24H30N4O3S — CID 46524910

IUPACN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCN(CC)C(CNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1cccc(OC)c1
InChIInChI=1S/C24H30N4O3S/c1-4-27(5-2)21(17-9-8-10-18(15-17)31-3)16-25-22(29)13-14-28-23(30)19-11-6-7-12-20(19)26-24(28)32/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,25,29)(H,26,32)
InChIKeyCEERNXHGUBQTKI-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.66
Rot. Bonds10

About N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 46524910) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID46524910
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCN(CC)C(CNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1cccc(OC)c1
InChIInChI=1S/C24H30N4O3S/c1-4-27(5-2)21(17-9-8-10-18(15-17)31-3)16-25-22(29)13-14-28-23(30)19-11-6-7-12-20(19)26-24(28)32/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,25,29)(H,26,32)
InChIKeyCEERNXHGUBQTKI-UHFFFAOYSA-N
XLogP3.66
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43045033
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30549132
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 24646441
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 51186700
N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51218552
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-pyrimidin-5-ylacetamide
CID 119039953

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 46524910) is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CCN(CC)C(CNC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is CEERNXHGUBQTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-27(5-2)21(17-9-8-10-18(15-17)31-3)16-25-22(29)13-14-28-23(30)19-11-6-7-12-20(19)26-24(28)32/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,25,29)(H,26,32).
What are the key properties of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 454.60 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 46524910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).