1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione

C23H16O6S2 — CID 67008930

IUPAC1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione
SMILESCOc1cccc2sc(=O)c(C(=O)CC(=O)c3cc4c(OC)cccc4sc3=O)cc12
InChIInChI=1S/C23H16O6S2/c1-28-18-5-3-7-20-14(18)9-12(22(26)30-20)16(24)11-17(25)13-10-15-19(29-2)6-4-8-21(15)31-23(13)27/h3-10H,11H2,1-2H3
InChIKeyUNTMFFCCTHGHQO-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.31
Rot. Bonds6

About 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione

1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione (PubChem CID 67008930) has the molecular formula C23H16O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione
PubChem CID67008930
Molecular FormulaC23H16O6S2
Molecular Weight452.51 g/mol
Exact Mass452.04
IUPAC Name1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione
SMILESCOc1cccc2sc(=O)c(C(=O)CC(=O)c3cc4c(OC)cccc4sc3=O)cc12
InChIInChI=1S/C23H16O6S2/c1-28-18-5-3-7-20-14(18)9-12(22(26)30-20)16(24)11-17(25)13-10-15-19(29-2)6-4-8-21(15)31-23(13)27/h3-10H,11H2,1-2H3
InChIKeyUNTMFFCCTHGHQO-UHFFFAOYSA-N
XLogP4.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
2-(4-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194582
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
1-(1-benzothiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800328
1,3-benzothiazol-2-ylmethyl 2,3-dimethoxybenzoate
CID 2586860
methanol;1-methoxynaphthalene;neptunium
CID 157299455
4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione (CID 67008930) is 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione is COc1cccc2sc(=O)c(C(=O)CC(=O)c3cc4c(OC)cccc4sc3=O)cc12.
What is the InChIKey of 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione?
The InChIKey is UNTMFFCCTHGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6S2/c1-28-18-5-3-7-20-14(18)9-12(22(26)30-20)16(24)11-17(25)13-10-15-19(29-2)6-4-8-21(15)31-23(13)27/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione?
1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione has a molecular weight of 452.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-methoxy-2-oxothiochromen-3-yl)propane-1,3-dione is sourced from PubChem (CID 67008930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).