ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate

C20H24N2O2S3 — CID 1426955

IUPACethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1CC(C)(C)SC2
InChIInChI=1S/C20H24N2O2S3/c1-5-24-18(23)16-14-10-20(3,4)26-11-15(14)27-17(16)22-19(25)21-13-8-6-7-12(2)9-13/h6-9H,5,10-11H2,1-4H3,(H2,21,22,25)
InChIKeyWCXOBZUBSHTVTD-UHFFFAOYSA-N
MW420.63 g/mol
LogP5.61
Rot. Bonds4

About ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate

ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 1426955) has the molecular formula C20H24N2O2S3 and a molecular weight of 420.63 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
PubChem CID1426955
Molecular FormulaC20H24N2O2S3
Molecular Weight420.63 g/mol
Exact Mass420.10
IUPAC Nameethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1CC(C)(C)SC2
InChIInChI=1S/C20H24N2O2S3/c1-5-24-18(23)16-14-10-20(3,4)26-11-15(14)27-17(16)22-19(25)21-13-8-6-7-12(2)9-13/h6-9H,5,10-11H2,1-4H3,(H2,21,22,25)
InChIKeyWCXOBZUBSHTVTD-UHFFFAOYSA-N
XLogP5.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate (CID 1426955) is ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1CC(C)(C)SC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is WCXOBZUBSHTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S3/c1-5-24-18(23)16-14-10-20(3,4)26-11-15(14)27-17(16)22-19(25)21-13-8-6-7-12(2)9-13/h6-9H,5,10-11H2,1-4H3,(H2,21,22,25).
What are the key properties of ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 420.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 1426955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).