6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one

C21H33NO3S — CID 10215866

IUPAC6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCc1cc2c(=O)oc(OC(C)CCCCCC)nc2s1
InChIInChI=1S/C21H33NO3S/c1-4-6-8-10-12-14-17-15-18-19(26-17)22-21(25-20(18)23)24-16(3)13-11-9-7-5-2/h15-16H,4-14H2,1-3H3
InChIKeyAHJXEVAYIVUFDZ-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.50
Rot. Bonds13

About 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one

6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10215866) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
PubChem CID10215866
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCc1cc2c(=O)oc(OC(C)CCCCCC)nc2s1
InChIInChI=1S/C21H33NO3S/c1-4-6-8-10-12-14-17-15-18-19(26-17)22-21(25-20(18)23)24-16(3)13-11-9-7-5-2/h15-16H,4-14H2,1-3H3
InChIKeyAHJXEVAYIVUFDZ-UHFFFAOYSA-N
XLogP6.50
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
CID 59105955
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
CID 90780968
2-(4-methoxyanilino)-6-pentylthieno[2,3-d][1,3]oxazin-4-one
CID 69026444
6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10173366
2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
CID 116690143
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
disodium;6-hexyl-4-oxidothieno[2,3-d]pyrimidine-2-carboxylate;hydrate
CID 90672964
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
2-decyl-5-[4-[(2R)-octan-2-yl]oxyphenyl]pyridine
CID 18632504

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one (CID 10215866) is 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one is CCCCCCCc1cc2c(=O)oc(OC(C)CCCCCC)nc2s1.
What is the InChIKey of 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is AHJXEVAYIVUFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-4-6-8-10-12-14-17-15-18-19(26-17)22-21(25-20(18)23)24-16(3)13-11-9-7-5-2/h15-16H,4-14H2,1-3H3.
What are the key properties of 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one?
6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 379.57 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10215866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).