[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate

C17H22N4O6S — CID 2999311

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
InChIInChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26)
InChIKeyIWTGDPQQVJFJHY-UHFFFAOYSA-N
MW410.45 g/mol
LogP0.63
Rot. Bonds8

About [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 2999311) has the molecular formula C17H22N4O6S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID2999311
Molecular FormulaC17H22N4O6S
Molecular Weight410.45 g/mol
Exact Mass410.13
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
InChIInChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26)
InChIKeyIWTGDPQQVJFJHY-UHFFFAOYSA-N
XLogP0.63
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 9110586
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2092922
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 4378686
(2-Amino-2-oxoethyl) 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylbenzoate
CID 3975251
[2-(2-Methylpropylamino)-2-oxoethyl] 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoate
CID 3979481
2-[[2-(Cyclohexylamino)-2-oxoethyl]thio]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 4331920
(2-Amino-2-oxoethyl) 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
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2-(Dimethylamino)ethyl 2-(benzylsulfanyl)benzoate--hydrogen chloride (1/1)
CID 27073
[2-(Cyclopropylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540260
[2-(Cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
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[2-(Cyclopropylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066636

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate (CID 2999311) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate is CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is IWTGDPQQVJFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 410.45 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 2999311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).