N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide

C15H7ClF3NO4S — CID 88650334

IUPACN-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(Nc1scc(C(F)(F)F)c1Cl)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H7ClF3NO4S/c16-10-7(15(17,18)19)5-25-13(10)20-12(22)9-11(21)6-3-1-2-4-8(6)24-14(9)23/h1-5,21H,(H,20,22)
InChIKeyJLNDRVQVRQSMBH-UHFFFAOYSA-N
MW389.74 g/mol
LogP4.48
Rot. Bonds2

About N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide

N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 88650334) has the molecular formula C15H7ClF3NO4S and a molecular weight of 389.74 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
PubChem CID88650334
Molecular FormulaC15H7ClF3NO4S
Molecular Weight389.74 g/mol
Exact Mass388.97
IUPAC NameN-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(Nc1scc(C(F)(F)F)c1Cl)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H7ClF3NO4S/c16-10-7(15(17,18)19)5-25-13(10)20-12(22)9-11(21)6-3-1-2-4-8(6)24-14(9)23/h1-5,21H,(H,20,22)
InChIKeyJLNDRVQVRQSMBH-UHFFFAOYSA-N
XLogP4.48
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide (CID 88650334) is N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide is O=C(Nc1scc(C(F)(F)F)c1Cl)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is JLNDRVQVRQSMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO4S/c16-10-7(15(17,18)19)5-25-13(10)20-12(22)9-11(21)6-3-1-2-4-8(6)24-14(9)23/h1-5,21H,(H,20,22).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 389.74 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 88650334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).