S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate

C21H27NO4S — CID 164525425

IUPACS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C21H27NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h4,10-11,14-15H,1,5-9,12-13H2,2-3H3
InChIKeyRGGZOYBUMOFEQC-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.63
Rot. Bonds11

About S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate

S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate (PubChem CID 164525425) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate
PubChem CID164525425
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameS-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/C21H27NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h4,10-11,14-15H,1,5-9,12-13H2,2-3H3
InChIKeyRGGZOYBUMOFEQC-UHFFFAOYSA-N
XLogP4.63
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate?
The IUPAC name of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate (CID 164525425) is S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate.
What is the SMILES notation for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate?
The canonical SMILES for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate is C=CC(=O)SCCCCCOc1cc(=O)oc2cc(N(CC)CC)ccc12.
What is the InChIKey of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate?
The InChIKey is RGGZOYBUMOFEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-21(24)27-13-9-7-8-12-25-18-15-20(23)26-19-14-16(10-11-17(18)19)22(5-2)6-3/h4,10-11,14-15H,1,5-9,12-13H2,2-3H3.
What are the key properties of S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate?
S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate has a molecular weight of 389.52 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[7-(diethylamino)-2-oxochromen-4-yl]oxypentyl] prop-2-enethioate is sourced from PubChem (CID 164525425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).