4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide

C17H21BrN2O2S — CID 55845150

IUPAC4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N(C)Cc2cc(Br)cs2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H21BrN2O2S/c1-5-6-14-15(11(3)21)10(2)19-16(14)17(22)20(4)8-13-7-12(18)9-23-13/h7,9,19H,5-6,8H2,1-4H3
InChIKeyDZWNYEDPIQTPOA-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.57
Rot. Bonds6

About 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide (PubChem CID 55845150) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
PubChem CID55845150
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Name4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)N(C)Cc2cc(Br)cs2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H21BrN2O2S/c1-5-6-14-15(11(3)21)10(2)19-16(14)17(22)20(4)8-13-7-12(18)9-23-13/h7,9,19H,5-6,8H2,1-4H3
InChIKeyDZWNYEDPIQTPOA-UHFFFAOYSA-N
XLogP4.57
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide (CID 55845150) is 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide is CCCc1c(C(=O)N(C)Cc2cc(Br)cs2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is DZWNYEDPIQTPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-5-6-14-15(11(3)21)10(2)19-16(14)17(22)20(4)8-13-7-12(18)9-23-13/h7,9,19H,5-6,8H2,1-4H3.
What are the key properties of 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 397.34 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55845150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).