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'}

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

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Related Compounds

(3Z)-1-[(3-nitro-2-pyridinyl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 167873569
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 8850365
(3Z)-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7262623
(3Z)-1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 16514173
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993

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).