4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide

C12H19BrN2OS — CID 115604490

IUPAC4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCC(C)SC
InChIInChI=1S/C12H19BrN2OS/c1-4-15-8-10(13)7-11(15)12(16)14-6-5-9(2)17-3/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyYJPIYPPIPMAMKB-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.14
Rot. Bonds6

About 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide (PubChem CID 115604490) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
PubChem CID115604490
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NCCC(C)SC
InChIInChI=1S/C12H19BrN2OS/c1-4-15-8-10(13)7-11(15)12(16)14-6-5-9(2)17-3/h7-9H,4-6H2,1-3H3,(H,14,16)
InChIKeyYJPIYPPIPMAMKB-UHFFFAOYSA-N
XLogP3.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842
4-bromo-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-2-carboxamide
CID 103636124
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243
N-(5-amino-5-oxopentyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 113347877
4-bromo-1-ethyl-N-(2-methyl-2-methylsulfanylpropyl)pyrrole-2-carboxamide
CID 115665017
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
CID 61249801
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide (CID 115604490) is 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NCCC(C)SC.
What is the InChIKey of 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide?
The InChIKey is YJPIYPPIPMAMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-4-15-8-10(13)7-11(15)12(16)14-6-5-9(2)17-3/h7-9H,4-6H2,1-3H3,(H,14,16).
What are the key properties of 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide has a molecular weight of 319.27 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(3-methylsulfanylbutyl)pyrrole-2-carboxamide is sourced from PubChem (CID 115604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).