3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H17FN4O4S2 — CID 24677303

IUPAC3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)ccc2c1=O
InChIInChI=1S/C18H17FN4O4S2/c1-3-23-17(25)12-6-4-10(8-14(12)21-18(23)28)16(24)20-11-5-7-13(19)15(9-11)22-29(2,26)27/h4-9,22H,3H2,1-2H3,(H,20,24)(H,21,28)
InChIKeyBNMYJHGPMPHSJN-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.84
Rot. Bonds5

About 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24677303) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24677303
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Name3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)ccc2c1=O
InChIInChI=1S/C18H17FN4O4S2/c1-3-23-17(25)12-6-4-10(8-14(12)21-18(23)28)16(24)20-11-5-7-13(19)15(9-11)22-29(2,26)27/h4-9,22H,3H2,1-2H3,(H,20,24)(H,21,28)
InChIKeyBNMYJHGPMPHSJN-UHFFFAOYSA-N
XLogP2.84
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
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 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24677303) is 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is BNMYJHGPMPHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c1-3-23-17(25)12-6-4-10(8-14(12)21-18(23)28)16(24)20-11-5-7-13(19)15(9-11)22-29(2,26)27/h4-9,22H,3H2,1-2H3,(H,20,24)(H,21,28).
What are the key properties of 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).