methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate

C23H28N2O3S — CID 139651763

IUPACmethyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-15(2)19-12-11-18-20(21(23(26)27-5)29-22(18)24-19)16-7-9-17(10-8-16)28-14-6-13-25(3)4/h7-12,15H,6,13-14H2,1-5H3
InChIKeyRQEBLBDPZXSUEU-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.20
Rot. Bonds8

About methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate

methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 139651763) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID139651763
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namemethyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C23H28N2O3S/c1-15(2)19-12-11-18-20(21(23(26)27-5)29-22(18)24-19)16-7-9-17(10-8-16)28-14-6-13-25(3)4/h7-12,15H,6,13-14H2,1-5H3
InChIKeyRQEBLBDPZXSUEU-UHFFFAOYSA-N
XLogP5.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate (CID 139651763) is methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(OCCCN(C)C)cc1.
What is the InChIKey of methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RQEBLBDPZXSUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-15(2)19-12-11-18-20(21(23(26)27-5)29-22(18)24-19)16-7-9-17(10-8-16)28-14-6-13-25(3)4/h7-12,15H,6,13-14H2,1-5H3.
What are the key properties of methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(dimethylamino)propoxy]phenyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 139651763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).