ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate

C26H27NO4S — CID 23857720

IUPACethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)Nc1sc2c(c1-c1ccccc1)CC(C)(C)OC2)c1ccccc1
InChIInChI=1S/C26H27NO4S/c1-4-30-25(29)22(18-13-9-6-10-14-18)23(28)27-24-21(17-11-7-5-8-12-17)19-15-26(2,3)31-16-20(19)32-24/h5-14,22H,4,15-16H2,1-3H3,(H,27,28)
InChIKeyYOKNFESJWPQMCC-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.55
Rot. Bonds6

About ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate

ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate (PubChem CID 23857720) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
PubChem CID23857720
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Nameethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)Nc1sc2c(c1-c1ccccc1)CC(C)(C)OC2)c1ccccc1
InChIInChI=1S/C26H27NO4S/c1-4-30-25(29)22(18-13-9-6-10-14-18)23(28)27-24-21(17-11-7-5-8-12-17)19-15-26(2,3)31-16-20(19)32-24/h5-14,22H,4,15-16H2,1-3H3,(H,27,28)
InChIKeyYOKNFESJWPQMCC-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate?
The IUPAC name of ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate (CID 23857720) is ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate is CCOC(=O)C(C(=O)Nc1sc2c(c1-c1ccccc1)CC(C)(C)OC2)c1ccccc1.
What is the InChIKey of ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate?
The InChIKey is YOKNFESJWPQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-4-30-25(29)22(18-13-9-6-10-14-18)23(28)27-24-21(17-11-7-5-8-12-17)19-15-26(2,3)31-16-20(19)32-24/h5-14,22H,4,15-16H2,1-3H3,(H,27,28).
What are the key properties of ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate?
ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate has a molecular weight of 449.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 23857720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).