2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one

C25H41NO2S — CID 10127035

IUPAC2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one
SMILESCCCCCCCCCCOc1cc2c(s1)N=C(CCCCCCCC)CC2=O
InChIInChI=1S/C25H41NO2S/c1-3-5-7-9-11-12-14-16-18-28-24-20-22-23(27)19-21(26-25(22)29-24)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyZZMWEYRPVHIQBT-UHFFFAOYSA-N
MW419.68 g/mol
LogP8.68
Rot. Bonds17

About 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one

2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one (PubChem CID 10127035) has the molecular formula C25H41NO2S and a molecular weight of 419.68 g/mol. Its IUPAC name is 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one
PubChem CID10127035
Molecular FormulaC25H41NO2S
Molecular Weight419.68 g/mol
Exact Mass419.29
IUPAC Name2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one
SMILESCCCCCCCCCCOc1cc2c(s1)N=C(CCCCCCCC)CC2=O
InChIInChI=1S/C25H41NO2S/c1-3-5-7-9-11-12-14-16-18-28-24-20-22-23(27)19-21(26-25(22)29-24)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyZZMWEYRPVHIQBT-UHFFFAOYSA-N
XLogP8.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
CID 141353771
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
CID 102163026
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
2-bromo-5-dodecoxythiophene
CID 151403280
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one?
The IUPAC name of 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one (CID 10127035) is 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one?
The canonical SMILES for 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one is CCCCCCCCCCOc1cc2c(s1)N=C(CCCCCCCC)CC2=O.
What is the InChIKey of 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one?
The InChIKey is ZZMWEYRPVHIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2S/c1-3-5-7-9-11-12-14-16-18-28-24-20-22-23(27)19-21(26-25(22)29-24)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one?
2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one has a molecular weight of 419.68 g/mol, XLogP of 8.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-6-octyl-5H-thieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 10127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).