3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H19N3O2S — CID 99577631

IUPAC3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]1CC[C@H](C)N1C(=O)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-10-7-8-11(2)19(10)14(20)9-18-15(21)12-5-3-4-6-13(12)17-16(18)22/h3-6,10-11H,7-9H2,1-2H3,(H,17,22)/t10-,11-/m0/s1
InChIKeyKMPONJSBLKTDHM-QWRGUYRKSA-N
MW317.41 g/mol
LogP2.46
Rot. Bonds2

About 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 99577631) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID99577631
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]1CC[C@H](C)N1C(=O)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-10-7-8-11(2)19(10)14(20)9-18-15(21)12-5-3-4-6-13(12)17-16(18)22/h3-6,10-11H,7-9H2,1-2H3,(H,17,22)/t10-,11-/m0/s1
InChIKeyKMPONJSBLKTDHM-QWRGUYRKSA-N
XLogP2.46
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4619820
3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102560609
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 5115252
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3358550
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2967752
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17415768
N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 97048433

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 99577631) is 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is C[C@H]1CC[C@H](C)N1C(=O)Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KMPONJSBLKTDHM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-7-8-11(2)19(10)14(20)9-18-15(21)12-5-3-4-6-13(12)17-16(18)22/h3-6,10-11H,7-9H2,1-2H3,(H,17,22)/t10-,11-/m0/s1.
What are the key properties of 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 99577631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).