N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide

C22H13ClFN3O2S — CID 44722872

IUPACN-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESO=C(N/N=C/c1cc2ccccc2nc1Cl)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIInChI=1S/C22H13ClFN3O2S/c23-21-13(7-12-3-1-2-4-17(12)26-21)10-25-27-22(28)19-8-14-11-29-18-6-5-15(24)9-16(18)20(14)30-19/h1-10H,11H2,(H,27,28)/b25-10+
InChIKeyZFEPCXNVEGOOMK-KIBLKLHPSA-N
MW437.88 g/mol
LogP5.41
Rot. Bonds3

About N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide

N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 44722872) has the molecular formula C22H13ClFN3O2S and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide
PubChem CID44722872
Molecular FormulaC22H13ClFN3O2S
Molecular Weight437.88 g/mol
Exact Mass437.04
IUPAC NameN-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESO=C(N/N=C/c1cc2ccccc2nc1Cl)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIInChI=1S/C22H13ClFN3O2S/c23-21-13(7-12-3-1-2-4-17(12)26-21)10-25-27-22(28)19-8-14-11-29-18-6-5-15(24)9-16(18)20(14)30-19/h1-10H,11H2,(H,27,28)/b25-10+
InChIKeyZFEPCXNVEGOOMK-KIBLKLHPSA-N
XLogP5.41
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide
CID 44722874
N-[(E)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-8-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 44722860
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
8-chloro-N-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 44722867
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
N'-[2-(4-fluorophenyl)acetyl]-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 31725309
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
N-[(E)-1-(8-fluoro-4H-thieno[3,2-c]chromen-2-yl)ethylideneamino]ethanamine
CID 143268048
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-morpholin-4-ylacetamide
CID 761994
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
3-chloro-N-[2-[2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4119566
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 6897391

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide (CID 44722872) is N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide is O=C(N/N=C/c1cc2ccccc2nc1Cl)c1cc2c(s1)-c1cc(F)ccc1OC2.
What is the InChIKey of N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is ZFEPCXNVEGOOMK-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H13ClFN3O2S/c23-21-13(7-12-3-1-2-4-17(12)26-21)10-25-27-22(28)19-8-14-11-29-18-6-5-15(24)9-16(18)20(14)30-19/h1-10H,11H2,(H,27,28)/b25-10+.
What are the key properties of N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide?
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 437.88 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-8-fluoro-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 44722872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).