2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate

C20H19N2O3S- — CID 2340719

IUPAC2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate
SMILESCN1/C(=C\C(=O)CSc2ncccc2C(=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-20(2)15-8-4-5-9-16(15)22(3)17(20)11-13(23)12-26-18-14(19(24)25)7-6-10-21-18/h4-11H,12H2,1-3H3,(H,24,25)/p-1/b17-11-
InChIKeyUEQBXLGGWPHKRW-BOPFTXTBSA-M
MW367.45 g/mol
LogP2.42
Rot. Bonds5

About 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate

2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate (PubChem CID 2340719) has the molecular formula C20H19N2O3S- and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate
PubChem CID2340719
Molecular FormulaC20H19N2O3S-
Molecular Weight367.45 g/mol
Exact Mass367.11
IUPAC Name2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate
SMILESCN1/C(=C\C(=O)CSc2ncccc2C(=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C20H20N2O3S/c1-20(2)15-8-4-5-9-16(15)22(3)17(20)11-13(23)12-26-18-14(19(24)25)7-6-10-21-18/h4-11H,12H2,1-3H3,(H,24,25)/p-1/b17-11-
InChIKeyUEQBXLGGWPHKRW-BOPFTXTBSA-M
XLogP2.42
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate (CID 2340719) is 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate is CN1/C(=C\C(=O)CSc2ncccc2C(=O)[O-])C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UEQBXLGGWPHKRW-BOPFTXTBSA-M. The full InChI is InChI=1S/C20H20N2O3S/c1-20(2)15-8-4-5-9-16(15)22(3)17(20)11-13(23)12-26-18-14(19(24)25)7-6-10-21-18/h4-11H,12H2,1-3H3,(H,24,25)/p-1/b17-11-.
What are the key properties of 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate?
2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2340719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).