methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C21H25N3O3S2 — CID 45489124

IUPACmethyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H25N3O3S2/c1-5-6-11-24(3)12-14-8-9-15-17(18(21(26)27-4)29-20(15)22-14)23-19(25)16-10-7-13(2)28-16/h7-10H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyFEZLTQBCMRJAGB-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.94
Rot. Bonds8

About methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45489124) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45489124
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Namemethyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H25N3O3S2/c1-5-6-11-24(3)12-14-8-9-15-17(18(21(26)27-4)29-20(15)22-14)23-19(25)16-10-7-13(2)28-16/h7-10H,5-6,11-12H2,1-4H3,(H,23,25)
InChIKeyFEZLTQBCMRJAGB-UHFFFAOYSA-N
XLogP4.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45489124) is methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is CCCCN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1.
What is the InChIKey of methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is FEZLTQBCMRJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-5-6-11-24(3)12-14-8-9-15-17(18(21(26)27-4)29-20(15)22-14)23-19(25)16-10-7-13(2)28-16/h7-10H,5-6,11-12H2,1-4H3,(H,23,25).
What are the key properties of methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).