4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide

C16H17BrN2OS — CID 60977099

IUPAC4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide
SMILESO=C(NCCSc1ccccc1)c1cc(Br)cn1C1CC1
InChIInChI=1S/C16H17BrN2OS/c17-12-10-15(19(11-12)13-6-7-13)16(20)18-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2,(H,18,20)
InChIKeyUORQMKTZWMTGPG-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.11
Rot. Bonds6

About 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide

4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide (PubChem CID 60977099) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide
PubChem CID60977099
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide
SMILESO=C(NCCSc1ccccc1)c1cc(Br)cn1C1CC1
InChIInChI=1S/C16H17BrN2OS/c17-12-10-15(19(11-12)13-6-7-13)16(20)18-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2,(H,18,20)
InChIKeyUORQMKTZWMTGPG-UHFFFAOYSA-N
XLogP4.11
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-cyclopropyl-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 43640614
4-bromo-1-cyclopropyl-N-(3-methoxypropyl)pyrrole-2-carboxamide
CID 43641446
4-bromo-1-cyclopropyl-N-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carboxamide
CID 61018427
4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide
CID 114111098
4-bromo-1-cyclopropyl-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 62659546
4-bromo-1-cyclopropyl-N-(3-methylsulfonylpropyl)pyrrole-2-carboxamide
CID 54905476
N-(azetidin-3-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 66187704
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 106174089
4-bromo-1-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 80683115
3-cyclopropyl-1-phenyl-N-(2-phenylsulfanylethyl)pyrazole-5-carboxamide
CID 9291418
4-bromo-1-cyclopropyl-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 43641323
4-bromo-N-cycloheptyl-1-cyclopropylpyrrole-2-carboxamide
CID 43641450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide (CID 60977099) is 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide is O=C(NCCSc1ccccc1)c1cc(Br)cn1C1CC1.
What is the InChIKey of 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide?
The InChIKey is UORQMKTZWMTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c17-12-10-15(19(11-12)13-6-7-13)16(20)18-8-9-21-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9H2,(H,18,20).
What are the key properties of 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide?
4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-N-(2-phenylsulfanylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 60977099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).