[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C16H19NO5S2 — CID 8665412

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C16H19NO5S2/c18-15(17-11-5-6-11)9-22-16(19)13-3-1-2-4-14(13)23-12-7-8-24(20,21)10-12/h1-4,11-12H,5-10H2,(H,17,18)/t12-/m0/s1
InChIKeyYTBDVZZUCKDPLS-LBPRGKRZSA-N
MW369.46 g/mol
LogP1.40
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665412) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665412
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C16H19NO5S2/c18-15(17-11-5-6-11)9-22-16(19)13-3-1-2-4-14(13)23-12-7-8-24(20,21)10-12/h1-4,11-12H,5-10H2,(H,17,18)/t12-/m0/s1
InChIKeyYTBDVZZUCKDPLS-LBPRGKRZSA-N
XLogP1.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665647
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665513

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665412) is [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is YTBDVZZUCKDPLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19NO5S2/c18-15(17-11-5-6-11)9-22-16(19)13-3-1-2-4-14(13)23-12-7-8-24(20,21)10-12/h1-4,11-12H,5-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 369.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).