(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate

C18H14O4S — CID 2911790

IUPAC(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1
InChIInChI=1S/C18H14O4S/c19-17-14-5-2-1-4-12(14)13-8-7-11(10-15(13)22-17)21-18(20)16-6-3-9-23-16/h3,6-10H,1-2,4-5H2
InChIKeyFHXWTXWRUARUAH-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.95
Rot. Bonds2

About (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate (PubChem CID 2911790) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
PubChem CID2911790
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1
InChIInChI=1S/C18H14O4S/c19-17-14-5-2-1-4-12(14)13-8-7-11(10-15(13)22-17)21-18(20)16-6-3-9-23-16/h3,6-10H,1-2,4-5H2
InChIKeyFHXWTXWRUARUAH-UHFFFAOYSA-N
XLogP3.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate (CID 2911790) is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate.
What is the SMILES notation for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The canonical SMILES for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate is O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1cccs1.
What is the InChIKey of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
The InChIKey is FHXWTXWRUARUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4S/c19-17-14-5-2-1-4-12(14)13-8-7-11(10-15(13)22-17)21-18(20)16-6-3-9-23-16/h3,6-10H,1-2,4-5H2.
What are the key properties of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate?
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate is sourced from PubChem (CID 2911790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).