6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione

C22H17N3O4S — CID 154861779

IUPAC6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CC=C(c4cccc5ccccc45)C3)ccc2[nH]1
InChIInChI=1S/C22H17N3O4S/c26-21-19-12-16(8-9-20(19)23-22(27)24-21)30(28,29)25-11-10-15(13-25)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12H,11,13H2,(H2,23,24,26,27)
InChIKeySMDSUKAITLVGLL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.46
Rot. Bonds3

About 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione

6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione (PubChem CID 154861779) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
PubChem CID154861779
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(S(=O)(=O)N3CC=C(c4cccc5ccccc45)C3)ccc2[nH]1
InChIInChI=1S/C22H17N3O4S/c26-21-19-12-16(8-9-20(19)23-22(27)24-21)30(28,29)25-11-10-15(13-25)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12H,11,13H2,(H2,23,24,26,27)
InChIKeySMDSUKAITLVGLL-UHFFFAOYSA-N
XLogP2.46
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione (CID 154861779) is 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(S(=O)(=O)N3CC=C(c4cccc5ccccc45)C3)ccc2[nH]1.
What is the InChIKey of 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
The InChIKey is SMDSUKAITLVGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-21-19-12-16(8-9-20(19)23-22(27)24-21)30(28,29)25-11-10-15(13-25)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12H,11,13H2,(H2,23,24,26,27).
What are the key properties of 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione?
6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-naphthalen-1-yl-2,5-dihydropyrrol-1-yl)sulfonyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 154861779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).