[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C19H19NO6S2 — CID 16512740

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S2/c1-19(6-7-28(23,24)11-19)20-16(21)10-26-18(22)15-8-12-9-25-14-5-3-2-4-13(14)17(12)27-15/h2-5,8H,6-7,9-11H2,1H3,(H,20,21)
InChIKeyNCEUXYJZDZNVDA-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.16
Rot. Bonds4

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 16512740) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID16512740
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S2/c1-19(6-7-28(23,24)11-19)20-16(21)10-26-18(22)15-8-12-9-25-14-5-3-2-4-13(14)17(12)27-15/h2-5,8H,6-7,9-11H2,1H3,(H,20,21)
InChIKeyNCEUXYJZDZNVDA-UHFFFAOYSA-N
XLogP2.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41188116
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621436
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 16512740) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCS(=O)(=O)C1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is NCEUXYJZDZNVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-19(6-7-28(23,24)11-19)20-16(21)10-26-18(22)15-8-12-9-25-14-5-3-2-4-13(14)17(12)27-15/h2-5,8H,6-7,9-11H2,1H3,(H,20,21).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 16512740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).