N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide

C24H22N4O3S2 — CID 20767897

IUPACN-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide
SMILESCc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)NCCCO
InChIInChI=1S/C24H22N4O3S2/c1-14-21(24(30)27-7-3-11-29)16-5-4-15(12-19(16)32-14)31-18-6-8-25-17-13-20(33-22(17)18)23-26-9-10-28(23)2/h4-6,8-10,12-13,29H,3,7,11H2,1-2H3,(H,27,30)
InChIKeyATNKBVJGRAKGJP-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.12
Rot. Bonds7

About N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide

N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide (PubChem CID 20767897) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide
PubChem CID20767897
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC NameN-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide
SMILESCc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)NCCCO
InChIInChI=1S/C24H22N4O3S2/c1-14-21(24(30)27-7-3-11-29)16-5-4-15(12-19(16)32-14)31-18-6-8-25-17-13-20(33-22(17)18)23-26-9-10-28(23)2/h4-6,8-10,12-13,29H,3,7,11H2,1-2H3,(H,27,30)
InChIKeyATNKBVJGRAKGJP-UHFFFAOYSA-N
XLogP5.12
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide (CID 20767897) is N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide is Cc1sc2cc(Oc3ccnc4cc(-c5nccn5C)sc34)ccc2c1C(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide?
The InChIKey is ATNKBVJGRAKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-14-21(24(30)27-7-3-11-29)16-5-4-15(12-19(16)32-14)31-18-6-8-25-17-13-20(33-22(17)18)23-26-9-10-28(23)2/h4-6,8-10,12-13,29H,3,7,11H2,1-2H3,(H,27,30).
What are the key properties of N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide?
N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-methyl-6-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 20767897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).