3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

C17H20N2OS — CID 98700577

IUPAC3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H20N2OS/c1-10(14-9-11-6-7-12(14)8-11)19-16(20)13-4-2-3-5-15(13)18-17(19)21/h2-5,10-12,14H,6-9H2,1H3,(H,18,21)/t10-,11+,12+,14+/m1/s1
InChIKeySBNKCZCJWMFYKY-UHXUPSOCSA-N
MW300.43 g/mol
LogP4.06
Rot. Bonds2

About 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 98700577) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID98700577
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H20N2OS/c1-10(14-9-11-6-7-12(14)8-11)19-16(20)13-4-2-3-5-15(13)18-17(19)21/h2-5,10-12,14H,6-9H2,1H3,(H,18,21)/t10-,11+,12+,14+/m1/s1
InChIKeySBNKCZCJWMFYKY-UHXUPSOCSA-N
XLogP4.06
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51210850
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101897
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 61237983
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 8927315
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404410
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 98700577) is 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is SBNKCZCJWMFYKY-UHXUPSOCSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10(14-9-11-6-7-12(14)8-11)19-16(20)13-4-2-3-5-15(13)18-17(19)21/h2-5,10-12,14H,6-9H2,1H3,(H,18,21)/t10-,11+,12+,14+/m1/s1.
What are the key properties of 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 300.43 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 98700577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).