methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate

C24H23N3O4S — CID 130475354

IUPACmethyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate
SMILESCNC(=O)N(c1ccc(Oc2ccccc2)cc1C)C1C=CN=C2SC(C(=O)OC)=CC21
InChIInChI=1S/C24H23N3O4S/c1-15-13-17(31-16-7-5-4-6-8-16)9-10-19(15)27(24(29)25-2)20-11-12-26-22-18(20)14-21(32-22)23(28)30-3/h4-14,18,20H,1-3H3,(H,25,29)
InChIKeyXIHWATPGLAYWLE-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.65
Rot. Bonds5

About methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate

methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate (PubChem CID 130475354) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate
PubChem CID130475354
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Namemethyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate
SMILESCNC(=O)N(c1ccc(Oc2ccccc2)cc1C)C1C=CN=C2SC(C(=O)OC)=CC21
InChIInChI=1S/C24H23N3O4S/c1-15-13-17(31-16-7-5-4-6-8-16)9-10-19(15)27(24(29)25-2)20-11-12-26-22-18(20)14-21(32-22)23(28)30-3/h4-14,18,20H,1-3H3,(H,25,29)
InChIKeyXIHWATPGLAYWLE-UHFFFAOYSA-N
XLogP4.65
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate (CID 130475354) is methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate is CNC(=O)N(c1ccc(Oc2ccccc2)cc1C)C1C=CN=C2SC(C(=O)OC)=CC21.
What is the InChIKey of methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XIHWATPGLAYWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-13-17(31-16-7-5-4-6-8-16)9-10-19(15)27(24(29)25-2)20-11-12-26-22-18(20)14-21(32-22)23(28)30-3/h4-14,18,20H,1-3H3,(H,25,29).
What are the key properties of methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate?
methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methyl-N-(methylcarbamoyl)-4-phenoxyanilino]-3a,4-dihydrothieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 130475354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).