methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate

C13H16ClNO3S2 — CID 112733684

IUPACmethyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S2/c1-18-13(17)9-4-5-15(6-9)12(16)8-19-7-10-2-3-11(14)20-10/h2-3,9H,4-8H2,1H3
InChIKeyJAIMICUYFWUEKT-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.66
Rot. Bonds5

About methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate (PubChem CID 112733684) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
PubChem CID112733684
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Namemethyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H16ClNO3S2/c1-18-13(17)9-4-5-15(6-9)12(16)8-19-7-10-2-3-11(14)20-10/h2-3,9H,4-8H2,1H3
InChIKeyJAIMICUYFWUEKT-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]acetamide
CID 46540052
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
CID 112733652
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43171079
methyl 5-[4-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 46542126
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethanone
CID 4849833
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate (CID 112733684) is methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)CSCc2ccc(Cl)s2)C1.
What is the InChIKey of methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
The InChIKey is JAIMICUYFWUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-18-13(17)9-4-5-15(6-9)12(16)8-19-7-10-2-3-11(14)20-10/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate has a molecular weight of 333.86 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).