N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C21H21N3O2S — CID 135890799

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-20(23-17-12-13-27-18-9-4-2-6-14(17)18)11-5-10-19-22-16-8-3-1-7-15(16)21(26)24-19/h1-4,6-9,17H,5,10-13H2,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyGSTZJOHQFYBQBO-KRWDZBQOSA-N
MW379.49 g/mol
LogP3.60
Rot. Bonds5

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 135890799) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID135890799
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C21H21N3O2S/c25-20(23-17-12-13-27-18-9-4-2-6-14(17)18)11-5-10-19-22-16-8-3-1-7-15(16)21(26)24-19/h1-4,6-9,17H,5,10-13H2,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyGSTZJOHQFYBQBO-KRWDZBQOSA-N
XLogP3.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide with MolForge

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Related Compounds

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570315
N-(2,3-dihydro-1H-inden-1-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135886882
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782885
N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711278
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135739396
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648
3-(4-oxo-3H-quinazolin-2-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)propanamide
CID 135639778
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137296710
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 135890799) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is GSTZJOHQFYBQBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(23-17-12-13-27-18-9-4-2-6-14(17)18)11-5-10-19-22-16-8-3-1-7-15(16)21(26)24-19/h1-4,6-9,17H,5,10-13H2,(H,23,25)(H,22,24,26)/t17-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 379.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 135890799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).