(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one

C21H18Cl2O3S — CID 139193820

IUPAC(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one
SMILESCOc1ccc(OC)c2c1CC(C)(C)/C2=C1/Sc2cc(Cl)cc(Cl)c2C1=O
InChIInChI=1S/C21H18Cl2O3S/c1-21(2)9-11-13(25-3)5-6-14(26-4)16(11)18(21)20-19(24)17-12(23)7-10(22)8-15(17)27-20/h5-8H,9H2,1-4H3/b20-18+
InChIKeyPSYIRHCHLZSLET-CZIZESTLSA-N
MW421.35 g/mol
LogP6.29
Rot. Bonds2

About (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one

(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one (PubChem CID 139193820) has the molecular formula C21H18Cl2O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one
PubChem CID139193820
Molecular FormulaC21H18Cl2O3S
Molecular Weight421.35 g/mol
Exact Mass420.04
IUPAC Name(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one
SMILESCOc1ccc(OC)c2c1CC(C)(C)/C2=C1/Sc2cc(Cl)cc(Cl)c2C1=O
InChIInChI=1S/C21H18Cl2O3S/c1-21(2)9-11-13(25-3)5-6-14(26-4)16(11)18(21)20-19(24)17-12(23)7-10(22)8-15(17)27-20/h5-8H,9H2,1-4H3/b20-18+
InChIKeyPSYIRHCHLZSLET-CZIZESTLSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one?
The IUPAC name of (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one (CID 139193820) is (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one is COc1ccc(OC)c2c1CC(C)(C)/C2=C1/Sc2cc(Cl)cc(Cl)c2C1=O.
What is the InChIKey of (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one?
The InChIKey is PSYIRHCHLZSLET-CZIZESTLSA-N. The full InChI is InChI=1S/C21H18Cl2O3S/c1-21(2)9-11-13(25-3)5-6-14(26-4)16(11)18(21)20-19(24)17-12(23)7-10(22)8-15(17)27-20/h5-8H,9H2,1-4H3/b20-18+.
What are the key properties of (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one?
(2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one has a molecular weight of 421.35 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dichloro-2-(4,7-dimethoxy-2,2-dimethyl-3H-inden-1-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 139193820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).