methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate

C16H18ClNO5S — CID 158850021

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate
SMILESCCOC(=O)OC1=C(S)CCN1[C@H](C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO5S/c1-3-22-16(20)23-14-12(24)8-9-18(14)13(15(19)21-2)10-6-4-5-7-11(10)17/h4-7,13,24H,3,8-9H2,1-2H3/t13-/m0/s1
InChIKeyIZIFSXCFYYLNIR-ZDUSSCGKSA-N
MW371.84 g/mol
LogP3.53
Rot. Bonds5

About methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate

methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate (PubChem CID 158850021) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate
PubChem CID158850021
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate
SMILESCCOC(=O)OC1=C(S)CCN1[C@H](C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO5S/c1-3-22-16(20)23-14-12(24)8-9-18(14)13(15(19)21-2)10-6-4-5-7-11(10)17/h4-7,13,24H,3,8-9H2,1-2H3/t13-/m0/s1
InChIKeyIZIFSXCFYYLNIR-ZDUSSCGKSA-N
XLogP3.53
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-(5-methyl-4-sulfanyl-3,6-dihydro-2H-pyridin-1-yl)acetate
CID 138713974
2-[1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-3,6-dihydro-2H-pyridin-6-yl]acetic acid
CID 175128328
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
ethoxyethane;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 174665501
methyl (2S)-2-(2-chlorophenyl)-2-(2-hydroxy-2-methyl-3-methylsulfanylpyrrolidin-1-yl)acetate
CID 129157074
methyl (2S)-2-(2-chlorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 66999171
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl (2S)-2-(2-chlorophenyl)-2-(1-oxo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 140576878
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
CID 42944113

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate (CID 158850021) is methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate is CCOC(=O)OC1=C(S)CCN1[C@H](C(=O)OC)c1ccccc1Cl.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate?
The InChIKey is IZIFSXCFYYLNIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-3-22-16(20)23-14-12(24)8-9-18(14)13(15(19)21-2)10-6-4-5-7-11(10)17/h4-7,13,24H,3,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate?
methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate has a molecular weight of 371.84 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-(5-ethoxycarbonyloxy-4-sulfanyl-2,3-dihydropyrrol-1-yl)acetate is sourced from PubChem (CID 158850021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).