ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate

C16H27O7PS — CID 57000724

IUPACethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCC(OC)(OC)P(=O)(OCC)OCC)s1
InChIInChI=1S/C16H27O7PS/c1-6-21-15(17)14-10-9-13(25-14)11-12-16(19-4,20-5)24(18,22-7-2)23-8-3/h9-10H,6-8,11-12H2,1-5H3
InChIKeyGPHDNEVXDQHCMK-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.07
Rot. Bonds12

About ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate

ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate (PubChem CID 57000724) has the molecular formula C16H27O7PS and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
PubChem CID57000724
Molecular FormulaC16H27O7PS
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Nameethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCC(OC)(OC)P(=O)(OCC)OCC)s1
InChIInChI=1S/C16H27O7PS/c1-6-21-15(17)14-10-9-13(25-14)11-12-16(19-4,20-5)24(18,22-7-2)23-8-3/h9-10H,6-8,11-12H2,1-5H3
InChIKeyGPHDNEVXDQHCMK-UHFFFAOYSA-N
XLogP4.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate (CID 57000724) is ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(CCC(OC)(OC)P(=O)(OCC)OCC)s1.
What is the InChIKey of ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate?
The InChIKey is GPHDNEVXDQHCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O7PS/c1-6-21-15(17)14-10-9-13(25-14)11-12-16(19-4,20-5)24(18,22-7-2)23-8-3/h9-10H,6-8,11-12H2,1-5H3.
What are the key properties of ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate?
ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate is sourced from PubChem (CID 57000724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).