N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

C18H16N4O3S2 — CID 29229858

IUPACN-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C18H16N4O3S2/c23-17-14-7-1-2-8-15(14)20-18(26)22(17)12-5-3-6-13(11-12)27(24,25)21-16-9-4-10-19-16/h1-3,5-8,11H,4,9-10H2,(H,19,21)(H,20,26)
InChIKeyFBWPRUQPIGRHHA-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.52
Rot. Bonds3

About N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide

N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (PubChem CID 29229858) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
PubChem CID29229858
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC NameN-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
SMILESO=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C18H16N4O3S2/c23-17-14-7-1-2-8-15(14)20-18(26)22(17)12-5-3-6-13(11-12)27(24,25)21-16-9-4-10-19-16/h1-3,5-8,11H,4,9-10H2,(H,19,21)(H,20,26)
InChIKeyFBWPRUQPIGRHHA-UHFFFAOYSA-N
XLogP2.52
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide (CID 29229858) is N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
The InChIKey is FBWPRUQPIGRHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c23-17-14-7-1-2-8-15(14)20-18(26)22(17)12-5-3-6-13(11-12)27(24,25)21-16-9-4-10-19-16/h1-3,5-8,11H,4,9-10H2,(H,19,21)(H,20,26).
What are the key properties of N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide?
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide has a molecular weight of 400.49 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyrrol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 29229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).