[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

C28H23BrN2O3S — CID 2371763

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)CSc3ccc4ccccc4c3Br)ccc21
InChIInChI=1S/C28H23BrN2O3S/c1-2-31-23-10-6-5-9-21(23)22-15-19(12-13-24(22)31)30-26(32)16-34-27(33)17-35-25-14-11-18-7-3-4-8-20(18)28(25)29/h3-15H,2,16-17H2,1H3,(H,30,32)
InChIKeyZNOFEWJTFLJPQK-UHFFFAOYSA-N
MW547.47 g/mol
LogP7.00
Rot. Bonds7

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (PubChem CID 2371763) has the molecular formula C28H23BrN2O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
PubChem CID2371763
Molecular FormulaC28H23BrN2O3S
Molecular Weight547.47 g/mol
Exact Mass546.06
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)CSc3ccc4ccccc4c3Br)ccc21
InChIInChI=1S/C28H23BrN2O3S/c1-2-31-23-10-6-5-9-21(23)22-15-19(12-13-24(22)31)30-26(32)16-34-27(33)17-35-25-14-11-18-7-3-4-8-20(18)28(25)29/h3-15H,2,16-17H2,1H3,(H,30,32)
InChIKeyZNOFEWJTFLJPQK-UHFFFAOYSA-N
XLogP7.00
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] thiocyanate
CID 74655425
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
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[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
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3-amino-N-(9-ethylcarbazol-3-yl)-3-methylbutanamide
CID 167911197
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate (CID 2371763) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is CCn1c2ccccc2c2cc(NC(=O)COC(=O)CSc3ccc4ccccc4c3Br)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
The InChIKey is ZNOFEWJTFLJPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O3S/c1-2-31-23-10-6-5-9-21(23)22-15-19(12-13-24(22)31)30-26(32)16-34-27(33)17-35-25-14-11-18-7-3-4-8-20(18)28(25)29/h3-15H,2,16-17H2,1H3,(H,30,32).
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate has a molecular weight of 547.47 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate is sourced from PubChem (CID 2371763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).