methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate

C18H21NO2S — CID 70962564

IUPACmethyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccccc1C)N1CCc2sccc2C1
InChIInChI=1S/C18H21NO2S/c1-13-5-3-4-6-15(13)16(11-18(20)21-2)19-9-7-17-14(12-19)8-10-22-17/h3-6,8,10,16H,7,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyDKDVUWSPIZNOPZ-MRXNPFEDSA-N
MW315.44 g/mol
LogP3.72
Rot. Bonds4

About methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate

methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate (PubChem CID 70962564) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate
PubChem CID70962564
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Namemethyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccccc1C)N1CCc2sccc2C1
InChIInChI=1S/C18H21NO2S/c1-13-5-3-4-6-15(13)16(11-18(20)21-2)19-9-7-17-14(12-19)8-10-22-17/h3-6,8,10,16H,7,9,11-12H2,1-2H3/t16-/m1/s1
InChIKeyDKDVUWSPIZNOPZ-MRXNPFEDSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate with MolForge

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Related Compounds

methyl (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylacetate
CID 59101625
5-[(1S)-1-(2-chlorophenyl)-2-methylperoxyethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 88573353
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;propan-2-one
CID 69368303
ethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71124360
2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid;methyl acetate
CID 68877762
deuteriomethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 141350312
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
ethyl hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 10388943
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate phosphate
CID 66547197
2-(2-bromophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanamine
CID 24693860
(1R)-1-(2-chlorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-one
CID 59985948
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate (CID 70962564) is methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate is COC(=O)C[C@H](c1ccccc1C)N1CCc2sccc2C1.
What is the InChIKey of methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate?
The InChIKey is DKDVUWSPIZNOPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13-5-3-4-6-15(13)16(11-18(20)21-2)19-9-7-17-14(12-19)8-10-22-17/h3-6,8,10,16H,7,9,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate?
methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate has a molecular weight of 315.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 70962564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).