N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C18H13F2N3O4S — CID 30291578

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H13F2N3O4S/c19-18(20)26-13-6-5-10(9-14(13)27-18)21-15(24)7-8-23-16(25)11-3-1-2-4-12(11)22-17(23)28/h1-6,9H,7-8H2,(H,21,24)(H,22,28)
InChIKeyLAONDXSTAOCGFU-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.41
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 30291578) has the molecular formula C18H13F2N3O4S and a molecular weight of 405.38 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID30291578
Molecular FormulaC18H13F2N3O4S
Molecular Weight405.38 g/mol
Exact Mass405.06
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C18H13F2N3O4S/c19-18(20)26-13-6-5-10(9-14(13)27-18)21-15(24)7-8-23-16(25)11-3-1-2-4-12(11)22-17(23)28/h1-6,9H,7-8H2,(H,21,24)(H,22,28)
InChIKeyLAONDXSTAOCGFU-UHFFFAOYSA-N
XLogP3.41
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 30291578) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is LAONDXSTAOCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O4S/c19-18(20)26-13-6-5-10(9-14(13)27-18)21-15(24)7-8-23-16(25)11-3-1-2-4-12(11)22-17(23)28/h1-6,9H,7-8H2,(H,21,24)(H,22,28).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 405.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 30291578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).