[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C17H16BrNO3S — CID 2334933

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)NC1CC1
InChIInChI=1S/C17H16BrNO3S/c18-17-13-4-2-1-3-11(13)5-8-14(17)23-10-16(21)22-9-15(20)19-12-6-7-12/h1-5,8,12H,6-7,9-10H2,(H,19,20)
InChIKeyCNXAOEHBFALPJE-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.52
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2334933) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2334933
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1Br)NC1CC1
InChIInChI=1S/C17H16BrNO3S/c18-17-13-4-2-1-3-11(13)5-8-14(17)23-10-16(21)22-9-15(20)19-12-6-7-12/h1-5,8,12H,6-7,9-10H2,(H,19,20)
InChIKeyCNXAOEHBFALPJE-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2334933) is [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1Br)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is CNXAOEHBFALPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c18-17-13-4-2-1-3-11(13)5-8-14(17)23-10-16(21)22-9-15(20)19-12-6-7-12/h1-5,8,12H,6-7,9-10H2,(H,19,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 394.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2334933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).