methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide

C16H17BrClNO2S — CID 11304210

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide
SMILESBr.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9,15H,6,8,10H2,1H3;1H/t15-;/m0./s1
InChIKeyQKLHYWAZTQRTBR-RSAXXLAASA-N
MW402.74 g/mol
LogP4.25
Rot. Bonds3

About methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide (PubChem CID 11304210) has the molecular formula C16H17BrClNO2S and a molecular weight of 402.74 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide
PubChem CID11304210
Molecular FormulaC16H17BrClNO2S
Molecular Weight402.74 g/mol
Exact Mass400.99
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide
SMILESBr.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIInChI=1S/C16H16ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9,15H,6,8,10H2,1H3;1H/t15-;/m0./s1
InChIKeyQKLHYWAZTQRTBR-RSAXXLAASA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide (CID 11304210) is methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide is Br.COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide?
The InChIKey is QKLHYWAZTQRTBR-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9,15H,6,8,10H2,1H3;1H/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide?
methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide has a molecular weight of 402.74 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;hydrobromide is sourced from PubChem (CID 11304210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).