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

C24H24N4O3S — CID 55722381

IUPAC4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCc3cccc(C(=O)N4CCCC4)c3)ccc2c1=O
InChIInChI=1S/C24H24N4O3S/c1-2-10-28-23(31)19-9-8-17(14-20(19)26-24(28)32)21(29)25-15-16-6-5-7-18(13-16)22(30)27-11-3-4-12-27/h2,5-9,13-14H,1,3-4,10-12,15H2,(H,25,29)(H,26,32)
InChIKeyNEPQUGGMDAIORD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.41
Rot. Bonds6

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

4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55722381) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55722381
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCc3cccc(C(=O)N4CCCC4)c3)ccc2c1=O
InChIInChI=1S/C24H24N4O3S/c1-2-10-28-23(31)19-9-8-17(14-20(19)26-24(28)32)21(29)25-15-16-6-5-7-18(13-16)22(30)27-11-3-4-12-27/h2,5-9,13-14H,1,3-4,10-12,15H2,(H,25,29)(H,26,32)
InChIKeyNEPQUGGMDAIORD-UHFFFAOYSA-N
XLogP3.41
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.41
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-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4983183
N-[[3-(butanoylamino)phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515007
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60598359
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 35856876
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55722381) is 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCc3cccc(C(=O)N4CCCC4)c3)ccc2c1=O.
What is the InChIKey of 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NEPQUGGMDAIORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-2-10-28-23(31)19-9-8-17(14-20(19)26-24(28)32)21(29)25-15-16-6-5-7-18(13-16)22(30)27-11-3-4-12-27/h2,5-9,13-14H,1,3-4,10-12,15H2,(H,25,29)(H,26,32).
What are the key properties of 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55722381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).