(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C18H16O3S — CID 132545134

IUPAC(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(/C)c1sc2ccccc2c1C
InChIInChI=1S/C18H16O3S/c1-9(2)14-15(18(20)21-17(14)19)11(4)16-10(3)12-7-5-6-8-13(12)22-16/h5-8H,1-4H3/b15-11-
InChIKeyQEYNCCNAIZKOGE-PTNGSMBKSA-N
MW312.39 g/mol
LogP4.40
Rot. Bonds1

About (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 132545134) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID132545134
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(/C)c1sc2ccccc2c1C
InChIInChI=1S/C18H16O3S/c1-9(2)14-15(18(20)21-17(14)19)11(4)16-10(3)12-7-5-6-8-13(12)22-16/h5-8H,1-4H3/b15-11-
InChIKeyQEYNCCNAIZKOGE-PTNGSMBKSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione with MolForge

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Related Compounds

chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
3-methyl-2-(4-methylpenta-1,4-dien-2-yl)-1-benzothiophene
CID 174313018
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
2-[methyl-(3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 43241821
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
[(E)-1-(3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-propan-2-ylcarbamate
CID 134120450
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 18160860
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 132545134) is (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)/C1=C(/C)c1sc2ccccc2c1C.
What is the InChIKey of (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is QEYNCCNAIZKOGE-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H16O3S/c1-9(2)14-15(18(20)21-17(14)19)11(4)16-10(3)12-7-5-6-8-13(12)22-16/h5-8H,1-4H3/b15-11-.
What are the key properties of (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 312.39 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 132545134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).