methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate

C23H22O5S — CID 102397164

IUPACmethyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)c(OC)cc3c1-c1cccs1)OC(C)(C)C=C2
InChIInChI=1S/C23H22O5S/c1-23(2)9-8-13-20(22(24)27-5)19(18-7-6-10-29-18)14-11-16(25-3)17(26-4)12-15(14)21(13)28-23/h6-12H,1-5H3
InChIKeyATGWVTDNCQTXLH-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.56
Rot. Bonds4

About methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate

methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate (PubChem CID 102397164) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate
PubChem CID102397164
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Namemethyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3cc(OC)c(OC)cc3c1-c1cccs1)OC(C)(C)C=C2
InChIInChI=1S/C23H22O5S/c1-23(2)9-8-13-20(22(24)27-5)19(18-7-6-10-29-18)14-11-16(25-3)17(26-4)12-15(14)21(13)28-23/h6-12H,1-5H3
InChIKeyATGWVTDNCQTXLH-UHFFFAOYSA-N
XLogP5.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate (CID 102397164) is methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3cc(OC)c(OC)cc3c1-c1cccs1)OC(C)(C)C=C2.
What is the InChIKey of methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate?
The InChIKey is ATGWVTDNCQTXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-23(2)9-8-13-20(22(24)27-5)19(18-7-6-10-29-18)14-11-16(25-3)17(26-4)12-15(14)21(13)28-23/h6-12H,1-5H3.
What are the key properties of methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate?
methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,9-dimethoxy-2,2-dimethyl-6-thiophen-2-ylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 102397164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).