dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate

C22H23NO6S2 — CID 18832272

IUPACdimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1
InChIInChI=1S/C22H23NO6S2/c1-12-17-16(5-4-8-22(17)30-9-10-31-22)29-18(12)19(24)23-15-11-13(20(25)27-2)6-7-14(15)21(26)28-3/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,24)
InChIKeyYZZOQTDKXDAIPD-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.38
Rot. Bonds4

About dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 18832272) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID18832272
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Namedimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1
InChIInChI=1S/C22H23NO6S2/c1-12-17-16(5-4-8-22(17)30-9-10-31-22)29-18(12)19(24)23-15-11-13(20(25)27-2)6-7-14(15)21(26)28-3/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,24)
InChIKeyYZZOQTDKXDAIPD-UHFFFAOYSA-N
XLogP4.38
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832179
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
dimethyl 2-[[2-(2,4-dimethyl-1,3-oxazol-5-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110680206
(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
CID 18832092
dimethyl 2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzene-1,4-dicarboxylate
CID 3236355
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-(1,2-oxazole-5-carbonylamino)benzene-1,4-dicarboxylate
CID 110693692
dimethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 55341762
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate (CID 18832272) is dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2oc3c(c2C)C2(CCC3)SCCS2)c1.
What is the InChIKey of dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is YZZOQTDKXDAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-12-17-16(5-4-8-22(17)30-9-10-31-22)29-18(12)19(24)23-15-11-13(20(25)27-2)6-7-14(15)21(26)28-3/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,24).
What are the key properties of dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 18832272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).