ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate

C16H22N2O3S2 — CID 7605523

IUPACethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C16H22N2O3S2/c1-4-21-15(20)14-11(3)17-10(2)13(14)12(19)9-23-16(22)18-7-5-6-8-18/h17H,4-9H2,1-3H3
InChIKeyHFICZLQZHIHEMI-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7605523) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7605523
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Nameethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C16H22N2O3S2/c1-4-21-15(20)14-11(3)17-10(2)13(14)12(19)9-23-16(22)18-7-5-6-8-18/h17H,4-9H2,1-3H3
InChIKeyHFICZLQZHIHEMI-UHFFFAOYSA-N
XLogP3.10
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dimethyl-5-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7583975
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4855810
ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8543042
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
methyl 2,4-dimethyl-5-[(2S)-2-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8660679
ethyl 4-[2-[(3R)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8543041
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8673247
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate (CID 7605523) is ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HFICZLQZHIHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-4-21-15(20)14-11(3)17-10(2)13(14)12(19)9-23-16(22)18-7-5-6-8-18/h17H,4-9H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7605523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).