3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C25H29NO5S — CID 73259664

IUPAC3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(C2=COC3C(CCC4OCN(CCc5cccs5)CC43)C2=O)cc1OC
InChIInChI=1S/C25H29NO5S/c1-28-22-7-5-16(12-23(22)29-2)20-14-30-25-18(24(20)27)6-8-21-19(25)13-26(15-31-21)10-9-17-4-3-11-32-17/h3-5,7,11-12,14,18-19,21,25H,6,8-10,13,15H2,1-2H3
InChIKeyIHKOYXKQTXZXDN-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.00
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 73259664) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID73259664
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(C2=COC3C(CCC4OCN(CCc5cccs5)CC43)C2=O)cc1OC
InChIInChI=1S/C25H29NO5S/c1-28-22-7-5-16(12-23(22)29-2)20-14-30-25-18(24(20)27)6-8-21-19(25)13-26(15-31-21)10-9-17-4-3-11-32-17/h3-5,7,11-12,14,18-19,21,25H,6,8-10,13,15H2,1-2H3
InChIKeyIHKOYXKQTXZXDN-UHFFFAOYSA-N
XLogP4.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 73259664) is 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is COc1ccc(C2=COC3C(CCC4OCN(CCc5cccs5)CC43)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is IHKOYXKQTXZXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-28-22-7-5-16(12-23(22)29-2)20-14-30-25-18(24(20)27)6-8-21-19(25)13-26(15-31-21)10-9-17-4-3-11-32-17/h3-5,7,11-12,14,18-19,21,25H,6,8-10,13,15H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 455.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-9-(2-thiophen-2-ylethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 73259664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).