3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one

C21H21N3O2S — CID 30155711

IUPAC3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one
SMILESC[C@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)c2ccccc2S1
InChIInChI=1S/C21H21N3O2S/c1-15-10-13-24(18-8-4-5-9-19(18)27-15)20(25)11-12-23-14-22-17-7-3-2-6-16(17)21(23)26/h2-9,14-15H,10-13H2,1H3/t15-/m0/s1
InChIKeyCXIIAMJIUFROEO-HNNXBMFYSA-N
MW379.49 g/mol
LogP3.70
Rot. Bonds3

About 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 30155711) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID30155711
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one
SMILESC[C@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)c2ccccc2S1
InChIInChI=1S/C21H21N3O2S/c1-15-10-13-24(18-8-4-5-9-19(18)27-15)20(25)11-12-23-14-22-17-7-3-2-6-16(17)21(23)26/h2-9,14-15H,10-13H2,1H3/t15-/m0/s1
InChIKeyCXIIAMJIUFROEO-HNNXBMFYSA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594439
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41036645
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
1-(4-fluorophenyl)-5-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 25439889
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509777
2-methyl-4-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]phthalazin-1-one
CID 25485169
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one (CID 30155711) is 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one is C[C@H]1CCN(C(=O)CCn2cnc3ccccc3c2=O)c2ccccc2S1.
What is the InChIKey of 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is CXIIAMJIUFROEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-10-13-24(18-8-4-5-9-19(18)27-15)20(25)11-12-23-14-22-17-7-3-2-6-16(17)21(23)26/h2-9,14-15H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 379.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 30155711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).