[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

C21H22N2O3S — CID 7151624

IUPAC[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-13(14-7-3-2-4-8-14)26-18(24)12-11-17-22-20(25)19-15-9-5-6-10-16(15)27-21(19)23-17/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,22,23,25)/t13-/m1/s1
InChIKeyPKCAANFMOWVBEI-CYBMUJFWSA-N
MW382.49 g/mol
LogP4.10
Rot. Bonds5

About [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 7151624) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID7151624
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESC[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-13(14-7-3-2-4-8-14)26-18(24)12-11-17-22-20(25)19-15-9-5-6-10-16(15)27-21(19)23-17/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,22,23,25)/t13-/m1/s1
InChIKeyPKCAANFMOWVBEI-CYBMUJFWSA-N
XLogP4.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 3300694
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42984909
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966176
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2094305
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
2-[[[(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42918151

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 7151624) is [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is C[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is PKCAANFMOWVBEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13(14-7-3-2-4-8-14)26-18(24)12-11-17-22-20(25)19-15-9-5-6-10-16(15)27-21(19)23-17/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,22,23,25)/t13-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 382.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 7151624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).