N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane

C16H21BrN2O2S — CID 171549671

IUPACN-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane
SMILESCC.COc1nc(C)c(NC=O)c(-c2cc(C)sc2C)c1Br
InChIInChI=1S/C14H15BrN2O2S.C2H6/c1-7-5-10(9(3)20-7)11-12(15)14(19-4)17-8(2)13(11)16-6-18;1-2/h5-6H,1-4H3,(H,16,18);1-2H3
InChIKeyPFZDNCWDLWCKSI-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.10
Rot. Bonds4

About N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane

N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane (PubChem CID 171549671) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane.

Molecular Properties

Compound NameN-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane
PubChem CID171549671
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC NameN-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane
SMILESCC.COc1nc(C)c(NC=O)c(-c2cc(C)sc2C)c1Br
InChIInChI=1S/C14H15BrN2O2S.C2H6/c1-7-5-10(9(3)20-7)11-12(15)14(19-4)17-8(2)13(11)16-6-18;1-2/h5-6H,1-4H3,(H,16,18);1-2H3
InChIKeyPFZDNCWDLWCKSI-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane?
The IUPAC name of N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane (CID 171549671) is N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane.
What is the SMILES notation for N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane?
The canonical SMILES for N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane is CC.COc1nc(C)c(NC=O)c(-c2cc(C)sc2C)c1Br.
What is the InChIKey of N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane?
The InChIKey is PFZDNCWDLWCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S.C2H6/c1-7-5-10(9(3)20-7)11-12(15)14(19-4)17-8(2)13(11)16-6-18;1-2/h5-6H,1-4H3,(H,16,18);1-2H3.
What are the key properties of N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane?
N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane has a molecular weight of 385.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-(2,5-dimethylthiophen-3-yl)-6-methoxy-2-methyl-3-pyridinyl]formamide;ethane is sourced from PubChem (CID 171549671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).