3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C24H21NO5S — CID 29126715

IUPAC3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2cccs2)CO4)cc1OC
InChIInChI=1S/C24H21NO5S/c1-27-21-8-5-15(11-22(21)28-2)18-10-16-6-7-20-19(23(16)30-24(18)26)13-25(14-29-20)12-17-4-3-9-31-17/h3-11H,12-14H2,1-2H3
InChIKeyMBLUSSHKONQICR-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.89
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 29126715) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID29126715
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2cccs2)CO4)cc1OC
InChIInChI=1S/C24H21NO5S/c1-27-21-8-5-15(11-22(21)28-2)18-10-16-6-7-20-19(23(16)30-24(18)26)13-25(14-29-20)12-17-4-3-9-31-17/h3-11H,12-14H2,1-2H3
InChIKeyMBLUSSHKONQICR-UHFFFAOYSA-N
XLogP4.89
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 29126715) is 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(Cc2cccs2)CO4)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is MBLUSSHKONQICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-27-21-8-5-15(11-22(21)28-2)18-10-16-6-7-20-19(23(16)30-24(18)26)13-25(14-29-20)12-17-4-3-9-31-17/h3-11H,12-14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 435.50 g/mol, XLogP of 4.89, 5 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-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 29126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).