carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one

C19H17NO4S — CID 163421980

IUPACcarbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
SMILESO=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1cccs1
InChIInChI=1S/C18H17NO2S.CO2/c20-18-15(17-5-4-10-22-17)11-13-6-7-14(12-16(13)21-18)19-8-2-1-3-9-19;2-1-3/h4-7,10-12H,1-3,8-9H2;
InChIKeyAJEVMHPZLYPFEI-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.93
Rot. Bonds2

About carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one

carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one (PubChem CID 163421980) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one.

Molecular Properties

Compound Namecarbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
PubChem CID163421980
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namecarbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
SMILESO=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1cccs1
InChIInChI=1S/C18H17NO2S.CO2/c20-18-15(17-5-4-10-22-17)11-13-6-7-14(12-16(13)21-18)19-8-2-1-3-9-19;2-1-3/h4-7,10-12H,1-3,8-9H2;
InChIKeyAJEVMHPZLYPFEI-UHFFFAOYSA-N
XLogP3.93
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one?
The IUPAC name of carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one (CID 163421980) is carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one.
What is the SMILES notation for carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one?
The canonical SMILES for carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one is O=C=O.O=c1oc2cc(N3CCCCC3)ccc2cc1-c1cccs1.
What is the InChIKey of carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one?
The InChIKey is AJEVMHPZLYPFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S.CO2/c20-18-15(17-5-4-10-22-17)11-13-6-7-14(12-16(13)21-18)19-8-2-1-3-9-19;2-1-3/h4-7,10-12H,1-3,8-9H2;.
What are the key properties of carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one?
carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one has a molecular weight of 355.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one is sourced from PubChem (CID 163421980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).