[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate

C16H17ClN2O4S — CID 175603382

IUPAC[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate
SMILESNC(=O)CC1(OC(=O)C2CCSCC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H17ClN2O4S/c17-10-1-2-12-11(7-10)16(8-13(18)20,15(22)19-12)23-14(21)9-3-5-24-6-4-9/h1-2,7,9H,3-6,8H2,(H2,18,20)(H,19,22)
InChIKeyNUZIWEQDMWQJDO-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.05
Rot. Bonds4

About [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate

[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate (PubChem CID 175603382) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate
PubChem CID175603382
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate
SMILESNC(=O)CC1(OC(=O)C2CCSCC2)C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H17ClN2O4S/c17-10-1-2-12-11(7-10)16(8-13(18)20,15(22)19-12)23-14(21)9-3-5-24-6-4-9/h1-2,7,9H,3-6,8H2,(H2,18,20)(H,19,22)
InChIKeyNUZIWEQDMWQJDO-UHFFFAOYSA-N
XLogP2.05
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate (CID 175603382) is [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate is NC(=O)CC1(OC(=O)C2CCSCC2)C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate?
The InChIKey is NUZIWEQDMWQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c17-10-1-2-12-11(7-10)16(8-13(18)20,15(22)19-12)23-14(21)9-3-5-24-6-4-9/h1-2,7,9H,3-6,8H2,(H2,18,20)(H,19,22).
What are the key properties of [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate?
[3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-5-chloro-2-oxo-1H-indol-3-yl] thiane-4-carboxylate is sourced from PubChem (CID 175603382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).