methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate

C22H22N2O6S — CID 53106857

IUPACmethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
SMILESCCCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C22H22N2O6S/c1-3-8-30-19-15-11-13(5-7-18(15)31-20(19)21(25)27-2)23-22(26)24-14-4-6-16-17(12-14)29-10-9-28-16/h4-7,11-12H,3,8-10H2,1-2H3,(H2,23,24,26)
InChIKeyCUZBSKYUNUHUBC-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.89
Rot. Bonds6

About methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate

methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate (PubChem CID 53106857) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
PubChem CID53106857
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
SMILESCCCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C22H22N2O6S/c1-3-8-30-19-15-11-13(5-7-18(15)31-20(19)21(25)27-2)23-22(26)24-14-4-6-16-17(12-14)29-10-9-28-16/h4-7,11-12H,3,8-10H2,1-2H3,(H2,23,24,26)
InChIKeyCUZBSKYUNUHUBC-UHFFFAOYSA-N
XLogP4.89
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
CID 95085400
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60567375
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916368
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975574
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-(4-propoxyphenoxy)acetyl]amino]acetamide
CID 43008580
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19499191

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate (CID 53106857) is methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate is CCCOc1c(C(=O)OC)sc2ccc(NC(=O)Nc3ccc4c(c3)OCCO4)cc12.
What is the InChIKey of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate?
The InChIKey is CUZBSKYUNUHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-8-30-19-15-11-13(5-7-18(15)31-20(19)21(25)27-2)23-22(26)24-14-4-6-16-17(12-14)29-10-9-28-16/h4-7,11-12H,3,8-10H2,1-2H3,(H2,23,24,26).
What are the key properties of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate?
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53106857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).