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

C19H19NO6S2 — CID 41188116

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S2/c1-20(13-6-7-28(23,24)11-13)17(21)10-26-19(22)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyMTFPBLWGILTCQX-ZDUSSCGKSA-N
MW421.50 g/mol
LogP2.11
Rot. Bonds4

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 41188116) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID41188116
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19NO6S2/c1-20(13-6-7-28(23,24)11-13)17(21)10-26-19(22)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyMTFPBLWGILTCQX-ZDUSSCGKSA-N
XLogP2.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 27386460
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291782
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743922
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512740
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621427
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512773
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253191
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41228226
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18273200
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 41144257

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 41188116) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is MTFPBLWGILTCQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-20(13-6-7-28(23,24)11-13)17(21)10-26-19(22)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 41188116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).