N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C19H23N3O2S — CID 3236725

IUPACN-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1
InChIInChI=1S/C19H23N3O2S/c1-4-5-8-20-18(23)17-16(22-9-6-7-10-22)15-14(12-24-3)11-13(2)21-19(15)25-17/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,20,23)
InChIKeyWZMMPCKKFCMQJC-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.07
Rot. Bonds7

About N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 3236725) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID3236725
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1
InChIInChI=1S/C19H23N3O2S/c1-4-5-8-20-18(23)17-16(22-9-6-7-10-22)15-14(12-24-3)11-13(2)21-19(15)25-17/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,20,23)
InChIKeyWZMMPCKKFCMQJC-UHFFFAOYSA-N
XLogP4.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 3236725) is N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is CCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1.
What is the InChIKey of N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WZMMPCKKFCMQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-5-8-20-18(23)17-16(22-9-6-7-10-22)15-14(12-24-3)11-13(2)21-19(15)25-17/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,20,23).
What are the key properties of N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(methoxymethyl)-6-methyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 3236725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).