N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H21N3O4S — CID 39135012

IUPACN-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCCOC)cc3)ccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-3-10-24-20(26)17-9-4-14(13-18(17)23-21(24)29)19(25)22-15-5-7-16(8-6-15)28-12-11-27-2/h3-9,13H,1,10-12H2,2H3,(H,22,25)(H,23,29)
InChIKeyCZGMCQXRQQVIBS-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.52
Rot. Bonds8

About N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 39135012) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID39135012
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCCOC)cc3)ccc2c1=O
InChIInChI=1S/C21H21N3O4S/c1-3-10-24-20(26)17-9-4-14(13-18(17)23-21(24)29)19(25)22-15-5-7-16(8-6-15)28-12-11-27-2/h3-9,13H,1,10-12H2,2H3,(H,22,25)(H,23,29)
InChIKeyCZGMCQXRQQVIBS-UHFFFAOYSA-N
XLogP3.52
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515499
4-oxo-3-prop-2-enyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55766995
4-oxo-3-prop-2-enyl-2-sulfanylidene-N'-(3,4,5-trimethoxybenzoyl)-1H-quinazoline-7-carbohydrazide
CID 34248036
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
4-oxo-3-prop-2-enyl-N-[3-(pyridin-2-ylmethoxy)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38670101
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 39135012) is N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCCOC)cc3)ccc2c1=O.
What is the InChIKey of N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is CZGMCQXRQQVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-10-24-20(26)17-9-4-14(13-18(17)23-21(24)29)19(25)22-15-5-7-16(8-6-15)28-12-11-27-2/h3-9,13H,1,10-12H2,2H3,(H,22,25)(H,23,29).
What are the key properties of N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)phenyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 39135012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).