[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C17H16N2O6S2 — CID 4785072

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O6S2/c18-16(22)11-3-6-26-17(11)19-14(20)8-25-15(21)9-27-10-1-2-12-13(7-10)24-5-4-23-12/h1-3,6-7H,4-5,8-9H2,(H2,18,22)(H,19,20)
InChIKeyANBHMOZRGQRWBS-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.89
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 4785072) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID4785072
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O6S2/c18-16(22)11-3-6-26-17(11)19-14(20)8-25-15(21)9-27-10-1-2-12-13(7-10)24-5-4-23-12/h1-3,6-7H,4-5,8-9H2,(H2,18,22)(H,19,20)
InChIKeyANBHMOZRGQRWBS-UHFFFAOYSA-N
XLogP1.89
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate with MolForge

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2606705
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871992
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7990688
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795675
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2480699
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8845668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871945

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 4785072) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is NC(=O)c1ccsc1NC(=O)COC(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is ANBHMOZRGQRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c18-16(22)11-3-6-26-17(11)19-14(20)8-25-15(21)9-27-10-1-2-12-13(7-10)24-5-4-23-12/h1-3,6-7H,4-5,8-9H2,(H2,18,22)(H,19,20).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 408.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 4785072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).