7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one

C21H14O5S2 — CID 67007897

IUPAC7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESCOc1ccc2cc(C(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1
InChIInChI=1S/C21H14O5S2/c1-25-13-5-3-11-7-15(20(23)27-17(11)9-13)19(22)16-8-12-4-6-14(26-2)10-18(12)28-21(16)24/h3-10H,1-2H3
InChIKeyJQFJTQFBTAWJPY-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.08
Rot. Bonds4

About 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one

7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one (PubChem CID 67007897) has the molecular formula C21H14O5S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
PubChem CID67007897
Molecular FormulaC21H14O5S2
Molecular Weight410.47 g/mol
Exact Mass410.03
IUPAC Name7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
SMILESCOc1ccc2cc(C(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1
InChIInChI=1S/C21H14O5S2/c1-25-13-5-3-11-7-15(20(23)27-17(11)9-13)19(22)16-8-12-4-6-14(26-2)10-18(12)28-21(16)24/h3-10H,1-2H3
InChIKeyJQFJTQFBTAWJPY-UHFFFAOYSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164611
(4-hydroxyphenyl)-(6-methoxy-1-benzothiophen-2-yl)methanone
CID 154359392
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884
7-methoxy-3-[4-(methylamino)phenyl]thiochromen-2-one
CID 145263202
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
CID 90684753
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
N-(4-hydroxycyclohexyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 171781598
1-(6-methoxy-1-benzothiophen-2-yl)cycloheptan-1-ol
CID 19002823
1-(6-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196028
7-methoxy-3-(6-methoxynaphthalene-2-carbonyl)naphthalene-2-carboxylic acid
CID 54292722

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The IUPAC name of 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one (CID 67007897) is 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one.
What is the SMILES notation for 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The canonical SMILES for 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one is COc1ccc2cc(C(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1.
What is the InChIKey of 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
The InChIKey is JQFJTQFBTAWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O5S2/c1-25-13-5-3-11-7-15(20(23)27-17(11)9-13)19(22)16-8-12-4-6-14(26-2)10-18(12)28-21(16)24/h3-10H,1-2H3.
What are the key properties of 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one?
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one has a molecular weight of 410.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one is sourced from PubChem (CID 67007897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).