7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one

C21H16O8S4 — CID 87164611

IUPAC7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc2cc(S(=O)(=O)CS(=O)(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1
InChIInChI=1S/C21H16O8S4/c1-28-14-5-3-12-7-18(20(22)30-16(12)9-14)32(24,25)11-33(26,27)19-8-13-4-6-15(29-2)10-17(13)31-21(19)23/h3-10H,11H2,1-2H3
InChIKeyNWZOTUZMQBPEKV-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.06
Rot. Bonds6

About 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one

7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one (PubChem CID 87164611) has the molecular formula C21H16O8S4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
PubChem CID87164611
Molecular FormulaC21H16O8S4
Molecular Weight524.62 g/mol
Exact Mass523.97
IUPAC Name7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
SMILESCOc1ccc2cc(S(=O)(=O)CS(=O)(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1
InChIInChI=1S/C21H16O8S4/c1-28-14-5-3-12-7-18(20(22)30-16(12)9-14)32(24,25)11-33(26,27)19-8-13-4-6-15(29-2)10-17(13)31-21(19)23/h3-10H,11H2,1-2H3
InChIKeyNWZOTUZMQBPEKV-UHFFFAOYSA-N
XLogP3.06
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-methoxy-3-[2-(4-methoxyphenyl)ethenylsulfonyl]thiochromen-2-one
CID 90684753
7-iodo-3-[2-(4-methoxyphenyl)ethenylsulfonylmethylsulfonyl]thiochromen-2-one
CID 91249027
7-methoxy-3-(7-methoxy-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007897
6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
7-methoxy-3-[4-(methylamino)phenyl]thiochromen-2-one
CID 145263202
ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
5,7-dimethoxy-3-[(Z)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811185
3-(6-methoxy-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196034
6-iodo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylthiochromen-2-one
CID 66811427
N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide
CID 66811468
6-methoxy-2-(4-methylcyclohexyl)-1-benzothiophene
CID 19002831
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one?
The IUPAC name of 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one (CID 87164611) is 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one.
What is the SMILES notation for 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one?
The canonical SMILES for 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one is COc1ccc2cc(S(=O)(=O)CS(=O)(=O)c3cc4ccc(OC)cc4sc3=O)c(=O)sc2c1.
What is the InChIKey of 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one?
The InChIKey is NWZOTUZMQBPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8S4/c1-28-14-5-3-12-7-18(20(22)30-16(12)9-14)32(24,25)11-33(26,27)19-8-13-4-6-15(29-2)10-17(13)31-21(19)23/h3-10H,11H2,1-2H3.
What are the key properties of 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one?
7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one has a molecular weight of 524.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one is sourced from PubChem (CID 87164611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).