4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide

C13H15BrN2O2S — CID 86266744

IUPAC4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide
SMILESCn1cccc1C(O)CCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O2S/c1-16-6-2-3-10(16)11(17)4-5-15-13(18)12-7-9(14)8-19-12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,18)
InChIKeyRAPYTVJPPUGTDO-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.70
Rot. Bonds5

About 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide

4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide (PubChem CID 86266744) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide
PubChem CID86266744
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide
SMILESCn1cccc1C(O)CCNC(=O)c1cc(Br)cs1
InChIInChI=1S/C13H15BrN2O2S/c1-16-6-2-3-10(16)11(17)4-5-15-13(18)12-7-9(14)8-19-12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,18)
InChIKeyRAPYTVJPPUGTDO-UHFFFAOYSA-N
XLogP2.70
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide (CID 86266744) is 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide is Cn1cccc1C(O)CCNC(=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide?
The InChIKey is RAPYTVJPPUGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-16-6-2-3-10(16)11(17)4-5-15-13(18)12-7-9(14)8-19-12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,18).
What are the key properties of 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide?
4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 86266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).