(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

C12H11BrN2O3S — CID 75378891

IUPAC(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCc1cc(Br)cs1
InChIInChI=1S/C12H11BrN2O3S/c1-15-4-7(11(14)16)2-10(15)12(17)18-5-9-3-8(13)6-19-9/h2-4,6H,5H2,1H3,(H2,14,16)
InChIKeyQONZKJOESLIVCD-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.31
Rot. Bonds4

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

(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 75378891) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID75378891
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCc1cc(Br)cs1
InChIInChI=1S/C12H11BrN2O3S/c1-15-4-7(11(14)16)2-10(15)12(17)18-5-9-3-8(13)6-19-9/h2-4,6H,5H2,1H3,(H2,14,16)
InChIKeyQONZKJOESLIVCD-UHFFFAOYSA-N
XLogP2.31
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559492
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 99592075
4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971773
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
CID 113367174
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971776
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97254436
4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 119352577
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 75378891) is (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is Cn1cc(C(N)=O)cc1C(=O)OCc1cc(Br)cs1.
What is the InChIKey of (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is QONZKJOESLIVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-15-4-7(11(14)16)2-10(15)12(17)18-5-9-3-8(13)6-19-9/h2-4,6H,5H2,1H3,(H2,14,16).
What are the key properties of (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 75378891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).