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

C11H11BrN2O2S — CID 61323041

IUPAC(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O2S/c1-14-5-7(13)4-9(14)11(15)16-6-8-2-3-10(12)17-8/h2-5H,6,13H2,1H3
InChIKeyOKEBNHRICOSVBY-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.79
Rot. Bonds3

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

(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 61323041) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID61323041
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C11H11BrN2O2S/c1-14-5-7(13)4-9(14)11(15)16-6-8-2-3-10(12)17-8/h2-5H,6,13H2,1H3
InChIKeyOKEBNHRICOSVBY-UHFFFAOYSA-N
XLogP2.79
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314371
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 114138973
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
(3,4-dimethoxyphenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322696
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 114857719
2-hydroxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65279686
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
(3-methyl-2-pyridinyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 112651180
(2-ethoxy-2-oxoethyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61322501
(3-methoxy-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 103036381
(5-chlorothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314370

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate (CID 61323041) is (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate is Cn1cc(N)cc1C(=O)OCc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is OKEBNHRICOSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-14-5-7(13)4-9(14)11(15)16-6-8-2-3-10(12)17-8/h2-5H,6,13H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 315.19 g/mol, XLogP of 2.79, 3 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-methylpyrrole-2-carboxylate is sourced from PubChem (CID 61323041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).