(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate

C20H12O4S — CID 734941

IUPAC(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cccs1
InChIInChI=1S/C20H12O4S/c21-17-14-9-4-5-10-15(14)23-18(13-7-2-1-3-8-13)19(17)24-20(22)16-11-6-12-25-16/h1-12H
InChIKeyMMNUFNBTUPTYMR-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.74
Rot. Bonds3

About (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate

(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate (PubChem CID 734941) has the molecular formula C20H12O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
PubChem CID734941
Molecular FormulaC20H12O4S
Molecular Weight348.38 g/mol
Exact Mass348.05
IUPAC Name(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cccs1
InChIInChI=1S/C20H12O4S/c21-17-14-9-4-5-10-15(14)23-18(13-7-2-1-3-8-13)19(17)24-20(22)16-11-6-12-25-16/h1-12H
InChIKeyMMNUFNBTUPTYMR-UHFFFAOYSA-N
XLogP4.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-oxo-2-(2-phenylethenyl)chromen-3-yl] thiophene-2-carboxylate
CID 164576280
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
(4-oxo-2-phenylchromen-3-yl) 2-methylprop-2-enoate
CID 2752530
1-N,3-N-dihydroxy-5-(4-oxo-2-phenylchromen-3-yl)oxycarbonylbenzene-1,3-diamine oxide
CID 163181945
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
(4-oxo-2-phenylchromen-3-yl) cyclohexanecarboxylate
CID 20998224
2-(4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 735033
3-phenacyloxy-2-phenylchromen-4-one
CID 7730834
3-hydroxy-2-phenylchromen-4-one;iron
CID 161072875
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
CID 138716201

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate?
The IUPAC name of (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate (CID 734941) is (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate.
What is the SMILES notation for (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate?
The canonical SMILES for (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate is O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cccs1.
What is the InChIKey of (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate?
The InChIKey is MMNUFNBTUPTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4S/c21-17-14-9-4-5-10-15(14)23-18(13-7-2-1-3-8-13)19(17)24-20(22)16-11-6-12-25-16/h1-12H.
What are the key properties of (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate?
(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate is sourced from PubChem (CID 734941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).