2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one

C17H15N3O2S2 — CID 95045596

IUPAC2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H15N3O2S2/c21-15-11-6-5-10(9-12(11)18-17(23)19-15)16(22)20-7-1-3-13(20)14-4-2-8-24-14/h2,4-6,8-9,13H,1,3,7H2,(H2,18,19,21,23)/t13-/m1/s1
InChIKeyBQJGZGSWAFFAMP-CYBMUJFWSA-N
MW357.46 g/mol
LogP3.62
Rot. Bonds2

About 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one

2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one (PubChem CID 95045596) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
PubChem CID95045596
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H15N3O2S2/c21-15-11-6-5-10(9-12(11)18-17(23)19-15)16(22)20-7-1-3-13(20)14-4-2-8-24-14/h2,4-6,8-9,13H,1,3,7H2,(H2,18,19,21,23)/t13-/m1/s1
InChIKeyBQJGZGSWAFFAMP-CYBMUJFWSA-N
XLogP3.62
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 95045601
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine-4-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99814874
2,3-dihydro-1H-isoindol-5-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 103998485
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
1-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9440775
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561
4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 94469761
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
3-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 94029885
N-[2-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 55556761
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
1H-indol-4-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 60958650

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one (CID 95045596) is 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one is O=C(c1ccc2c(=O)[nH]c(=S)[nH]c2c1)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one?
The InChIKey is BQJGZGSWAFFAMP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c21-15-11-6-5-10(9-12(11)18-17(23)19-15)16(22)20-7-1-3-13(20)14-4-2-8-24-14/h2,4-6,8-9,13H,1,3,7H2,(H2,18,19,21,23)/t13-/m1/s1.
What are the key properties of 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one?
2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one has a molecular weight of 357.46 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one is sourced from PubChem (CID 95045596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).