dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate

C24H20O4S2 — CID 68816098

IUPACdimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
SMILESCOC(=O)C(=C(C(=O)OC)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12
InChIInChI=1S/C24H20O4S2/c1-13-19(15-9-5-7-11-17(15)29-13)21(23(25)27-3)22(24(26)28-4)20-14(2)30-18-12-8-6-10-16(18)20/h5-12H,1-4H3
InChIKeyNDHYPIASNVJVSP-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.99
Rot. Bonds4

About dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate

dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate (PubChem CID 68816098) has the molecular formula C24H20O4S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
PubChem CID68816098
Molecular FormulaC24H20O4S2
Molecular Weight436.55 g/mol
Exact Mass436.08
IUPAC Namedimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
SMILESCOC(=O)C(=C(C(=O)OC)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12
InChIInChI=1S/C24H20O4S2/c1-13-19(15-9-5-7-11-17(15)29-13)21(23(25)27-3)22(24(26)28-4)20-14(2)30-18-12-8-6-10-16(18)20/h5-12H,1-4H3
InChIKeyNDHYPIASNVJVSP-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.99
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 dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate?
The IUPAC name of dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate (CID 68816098) is dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate.
What is the SMILES notation for dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate?
The canonical SMILES for dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate is COC(=O)C(=C(C(=O)OC)c1c(C)sc2ccccc12)c1c(C)sc2ccccc12.
What is the InChIKey of dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate?
The InChIKey is NDHYPIASNVJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S2/c1-13-19(15-9-5-7-11-17(15)29-13)21(23(25)27-3)22(24(26)28-4)20-14(2)30-18-12-8-6-10-16(18)20/h5-12H,1-4H3.
What are the key properties of dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate?
dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate has a molecular weight of 436.55 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate is sourced from PubChem (CID 68816098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).