N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H22N4O3S — CID 78797158

IUPACN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(CC)CC(=O)NCC)ccc2c1=O
InChIInChI=1S/C18H22N4O3S/c1-4-9-22-17(25)13-8-7-12(10-14(13)20-18(22)26)16(24)21(6-3)11-15(23)19-5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,19,23)(H,20,26)
InChIKeyBBFIIHWIWQSJDB-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.84
Rot. Bonds7

About N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 78797158) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID78797158
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N(CC)CC(=O)NCC)ccc2c1=O
InChIInChI=1S/C18H22N4O3S/c1-4-9-22-17(25)13-8-7-12(10-14(13)20-18(22)26)16(24)21(6-3)11-15(23)19-5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,19,23)(H,20,26)
InChIKeyBBFIIHWIWQSJDB-UHFFFAOYSA-N
XLogP1.84
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38765539
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
4-oxo-3-prop-2-enyl-N-[4-(propylcarbamoyl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55947111
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55693706
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 137294578
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
N-[1-[2-(diethylamino)-2-oxoethyl]indol-5-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47090193
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56546787

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 78797158) is N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)N(CC)CC(=O)NCC)ccc2c1=O.
What is the InChIKey of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is BBFIIHWIWQSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-9-22-17(25)13-8-7-12(10-14(13)20-18(22)26)16(24)21(6-3)11-15(23)19-5-2/h4,7-8,10H,1,5-6,9,11H2,2-3H3,(H,19,23)(H,20,26).
What are the key properties of N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78797158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).