(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C13H13BrN2O2S — CID 61314371

IUPAC(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2ccc(Br)s2)n(C2CC2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-3-10(19-12)7-18-13(17)11-5-8(15)6-16(11)9-1-2-9/h3-6,9H,1-2,7,15H2
InChIKeyZUWTXHFXIBIVJQ-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.59
Rot. Bonds4

About (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 61314371) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID61314371
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2ccc(Br)s2)n(C2CC2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-4-3-10(19-12)7-18-13(17)11-5-8(15)6-16(11)9-1-2-9/h3-6,9H,1-2,7,15H2
InChIKeyZUWTXHFXIBIVJQ-UHFFFAOYSA-N
XLogP3.59
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chlorothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314370
(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
2-hydroxyethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314738
(3-bromo-5-fluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79700754
(1-methylpyrazol-3-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 82876097
2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 62104592
(1-methyltriazol-4-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 107052158
ethoxymethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65366812
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314737
3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61309416
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
3-ethoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65180401

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 61314371) is (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is Nc1cc(C(=O)OCc2ccc(Br)s2)n(C2CC2)c1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is ZUWTXHFXIBIVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-4-3-10(19-12)7-18-13(17)11-5-8(15)6-16(11)9-1-2-9/h3-6,9H,1-2,7,15H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 61314371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).