2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C16H18N2O2S — CID 79228438

IUPAC2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCCSc2ccccc2)n(C2CC2)c1
InChIInChI=1S/C16H18N2O2S/c17-12-10-15(18(11-12)13-6-7-13)16(19)20-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,17H2
InChIKeyRTAXTZIOQWWTOC-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.35
Rot. Bonds6

About 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 79228438) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID79228438
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCCSc2ccccc2)n(C2CC2)c1
InChIInChI=1S/C16H18N2O2S/c17-12-10-15(18(11-12)13-6-7-13)16(19)20-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,17H2
InChIKeyRTAXTZIOQWWTOC-UHFFFAOYSA-N
XLogP3.35
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61309416
3-ethoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65180401
(2-chlorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308313
(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 114933000
ethoxymethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65366812
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 62104592
4-amino-1-cyclopropyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 43642172
4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide
CID 60977099
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314737
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
(1-methylpyrazol-3-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 82876097

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 79228438) is 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is Nc1cc(C(=O)OCCSc2ccccc2)n(C2CC2)c1.
What is the InChIKey of 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is RTAXTZIOQWWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-12-10-15(18(11-12)13-6-7-13)16(19)20-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,17H2.
What are the key properties of 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 79228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).