3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one

C20H12ClNO3S — CID 98475354

IUPAC3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one
SMILESO=C(/C=C\Nc1scc2c1c(=O)oc1ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClNO3S/c21-13-7-5-12(6-8-13)16(23)9-10-22-19-18-15(11-26-19)14-3-1-2-4-17(14)25-20(18)24/h1-11,22H/b10-9-
InChIKeyJGUIMPPMKNTHKZ-KTKRTIGZSA-N
MW381.84 g/mol
LogP5.47
Rot. Bonds4

About 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one

3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one (PubChem CID 98475354) has the molecular formula C20H12ClNO3S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one.

Molecular Properties

Compound Name3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one
PubChem CID98475354
Molecular FormulaC20H12ClNO3S
Molecular Weight381.84 g/mol
Exact Mass381.02
IUPAC Name3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one
SMILESO=C(/C=C\Nc1scc2c1c(=O)oc1ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClNO3S/c21-13-7-5-12(6-8-13)16(23)9-10-22-19-18-15(11-26-19)14-3-1-2-4-17(14)25-20(18)24/h1-11,22H/b10-9-
InChIKeyJGUIMPPMKNTHKZ-KTKRTIGZSA-N
XLogP5.47
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one?
The IUPAC name of 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one (CID 98475354) is 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one.
What is the SMILES notation for 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one?
The canonical SMILES for 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one is O=C(/C=C\Nc1scc2c1c(=O)oc1ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one?
The InChIKey is JGUIMPPMKNTHKZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H12ClNO3S/c21-13-7-5-12(6-8-13)16(23)9-10-22-19-18-15(11-26-19)14-3-1-2-4-17(14)25-20(18)24/h1-11,22H/b10-9-.
What are the key properties of 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one?
3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one has a molecular weight of 381.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]thieno[3,4-c]chromen-4-one is sourced from PubChem (CID 98475354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).