methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

C16H16ClNO4S — CID 155543822

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2C(=CC(=O)S2=O)C1
InChIInChI=1S/C16H16ClNO4S/c1-22-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)23(13)21/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-,23?/m0/s1
InChIKeyYYKSADHBENQNEG-JYXIQEDQSA-N
MW353.83 g/mol
LogP1.84
Rot. Bonds3

About methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 155543822) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
PubChem CID155543822
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC2C(=CC(=O)S2=O)C1
InChIInChI=1S/C16H16ClNO4S/c1-22-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)23(13)21/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-,23?/m0/s1
InChIKeyYYKSADHBENQNEG-JYXIQEDQSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate (CID 155543822) is methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCC2C(=CC(=O)S2=O)C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is YYKSADHBENQNEG-JYXIQEDQSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-22-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)23(13)21/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-,23?/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 353.83 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(1,2-dioxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 155543822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).