methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid

C16H18ClNO7S2 — CID 71497118

IUPACmethyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2SC(=O)C=C2C1.O=S(=O)(O)O
InChIInChI=1S/C16H16ClNO3S.H2O4S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-5(2,3)4/h2-5,8,13,15H,6-7,9H2,1H3;(H2,1,2,3,4)/t13-,15-;/m0./s1
InChIKeyUNHVSUGSGIXYQF-SLHAJLBXSA-N
MW435.91 g/mol
LogP2.18
Rot. Bonds3

About methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid

methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid (PubChem CID 71497118) has the molecular formula C16H18ClNO7S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid.

Molecular Properties

Compound Namemethyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
PubChem CID71497118
Molecular FormulaC16H18ClNO7S2
Molecular Weight435.91 g/mol
Exact Mass435.02
IUPAC Namemethyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2SC(=O)C=C2C1.O=S(=O)(O)O
InChIInChI=1S/C16H16ClNO3S.H2O4S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-5(2,3)4/h2-5,8,13,15H,6-7,9H2,1H3;(H2,1,2,3,4)/t13-,15-;/m0./s1
InChIKeyUNHVSUGSGIXYQF-SLHAJLBXSA-N
XLogP2.18
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
CID 159735645
(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 86318463
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;hydrobromide
CID 66764663
methyl (2S)-2-(2-chlorophenyl)-2-[(3Z)-3-(2-oxopropylidene)-4-sulfanylpiperidin-1-yl]acetate
CID 129157138
5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 89186733
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
(2Z)-2-[(4S)-4-acetylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 122377890
methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 144607080
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid?
The IUPAC name of methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid (CID 71497118) is methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid.
What is the SMILES notation for methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid?
The canonical SMILES for methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid is COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2SC(=O)C=C2C1.O=S(=O)(O)O.
What is the InChIKey of methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid?
The InChIKey is UNHVSUGSGIXYQF-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H16ClNO3S.H2O4S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;1-5(2,3)4/h2-5,8,13,15H,6-7,9H2,1H3;(H2,1,2,3,4)/t13-,15-;/m0./s1.
What are the key properties of methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid?
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid has a molecular weight of 435.91 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid is sourced from PubChem (CID 71497118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).