(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

C26H25NO4S — CID 11213029

IUPAC(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
SMILESCOc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
InChIKeyQQGISFDJEJMKIL-JAIQZWGSSA-N
MW447.56 g/mol
LogP6.12
Rot. Bonds3

About (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol

(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (PubChem CID 11213029) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.

Molecular Properties

Compound Name(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
PubChem CID11213029
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol
SMILESCOc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-
InChIKeyQQGISFDJEJMKIL-JAIQZWGSSA-N
XLogP6.12
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The IUPAC name of (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol (CID 11213029) is (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol.
What is the SMILES notation for (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The canonical SMILES for (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3.
What is the InChIKey of (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
The InChIKey is QQGISFDJEJMKIL-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-14-12-26(2,3)27-17-6-5-16-23(22(14)17)20(11-21-15(13-28)9-10-32-21)31-19-8-7-18(29)25(30-4)24(16)19/h5-12,27-29H,13H2,1-4H3/b20-11-.
What are the key properties of (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol?
(5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol has a molecular weight of 447.56 g/mol, XLogP of 6.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]-10-methoxy-2,2,4-trimethyl-1H-chromeno[3,4-f]quinolin-9-ol is sourced from PubChem (CID 11213029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).