N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C22H13FN2O4S — CID 15944701

IUPACN-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)Nc4cc(-c5cccc(F)c5)no4)sc3c2c1
InChIInChI=1S/C22H13FN2O4S/c1-11-5-6-17-14(7-11)20-15(22(27)28-17)9-18(30-20)21(26)24-19-10-16(25-29-19)12-3-2-4-13(23)8-12/h2-10H,1H3,(H,24,26)
InChIKeyVZUCNELPHXPWHY-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.36
Rot. Bonds3

About N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 15944701) has the molecular formula C22H13FN2O4S and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID15944701
Molecular FormulaC22H13FN2O4S
Molecular Weight420.42 g/mol
Exact Mass420.06
IUPAC NameN-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)Nc4cc(-c5cccc(F)c5)no4)sc3c2c1
InChIInChI=1S/C22H13FN2O4S/c1-11-5-6-17-14(7-11)20-15(22(27)28-17)9-18(30-20)21(26)24-19-10-16(25-29-19)12-3-2-4-13(23)8-12/h2-10H,1H3,(H,24,26)
InChIKeyVZUCNELPHXPWHY-UHFFFAOYSA-N
XLogP5.36
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
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 N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 15944701) is N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is Cc1ccc2oc(=O)c3cc(C(=O)Nc4cc(-c5cccc(F)c5)no4)sc3c2c1.
What is the InChIKey of N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is VZUCNELPHXPWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O4S/c1-11-5-6-17-14(7-11)20-15(22(27)28-17)9-18(30-20)21(26)24-19-10-16(25-29-19)12-3-2-4-13(23)8-12/h2-10H,1H3,(H,24,26).
What are the key properties of N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 15944701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).