4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide

C13H20BrN3OS — CID 103659281

IUPAC4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H20BrN3OS/c1-2-17-10-11(14)9-12(17)13(18)15-3-4-16-5-7-19-8-6-16/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyRSSBLQBPOKUDGL-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.05
Rot. Bonds5

About 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide (PubChem CID 103659281) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
PubChem CID103659281
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H20BrN3OS/c1-2-17-10-11(14)9-12(17)13(18)15-3-4-16-5-7-19-8-6-16/h9-10H,2-8H2,1H3,(H,15,18)
InChIKeyRSSBLQBPOKUDGL-UHFFFAOYSA-N
XLogP2.05
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61242007
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N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
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4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
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4-bromo-N-(3-cyclopentylpropyl)-1-ethylpyrrole-2-carboxamide
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4-bromo-N-(3-morpholin-4-ylpropyl)-1-propylpyrrole-2-carboxamide
CID 43641464
4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
CID 115604490
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987
5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325742
2-bromo-5-methyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 113259150

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide (CID 103659281) is 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCCN1CCSCC1.
What is the InChIKey of 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
The InChIKey is RSSBLQBPOKUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-2-17-10-11(14)9-12(17)13(18)15-3-4-16-5-7-19-8-6-16/h9-10H,2-8H2,1H3,(H,15,18).
What are the key properties of 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 103659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).