[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C23H19NO6S — CID 16512738

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19NO6S/c25-21(24-15-6-7-18-19(11-15)28-9-3-8-27-18)13-30-23(26)20-10-14-12-29-17-5-2-1-4-16(17)22(14)31-20/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,24,25)
InChIKeyDWUZSVLMZKODGU-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.26
Rot. Bonds4

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 16512738) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID16512738
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H19NO6S/c25-21(24-15-6-7-18-19(11-15)28-9-3-8-27-18)13-30-23(26)20-10-14-12-29-17-5-2-1-4-16(17)22(14)31-20/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,24,25)
InChIKeyDWUZSVLMZKODGU-UHFFFAOYSA-N
XLogP4.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3662189
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621436
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253197
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 16512738) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is DWUZSVLMZKODGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c25-21(24-15-6-7-18-19(11-15)28-9-3-8-27-18)13-30-23(26)20-10-14-12-29-17-5-2-1-4-16(17)22(14)31-20/h1-2,4-7,10-11H,3,8-9,12-13H2,(H,24,25).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 16512738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).