(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate

C15H10O5S — CID 30402357

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccsc1
InChIInChI=1S/C15H10O5S/c16-11-1-2-12-10(5-14(17)20-13(12)6-11)7-19-15(18)9-3-4-21-8-9/h1-6,8,16H,7H2
InChIKeyQDUZFFWLOTYOTF-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.92
Rot. Bonds3

About (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate (PubChem CID 30402357) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
PubChem CID30402357
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
SMILESO=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccsc1
InChIInChI=1S/C15H10O5S/c16-11-1-2-12-10(5-14(17)20-13(12)6-11)7-19-15(18)9-3-4-21-8-9/h1-6,8,16H,7H2
InChIKeyQDUZFFWLOTYOTF-UHFFFAOYSA-N
XLogP2.92
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8535591
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate (CID 30402357) is (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate is O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccsc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate?
The InChIKey is QDUZFFWLOTYOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5S/c16-11-1-2-12-10(5-14(17)20-13(12)6-11)7-19-15(18)9-3-4-21-8-9/h1-6,8,16H,7H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate is sourced from PubChem (CID 30402357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).