7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

C21H16ClNO3S2 — CID 23602689

IUPAC7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC=CCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H16ClNO3S2/c1-2-10-23(16-6-4-3-5-7-16)21(24)18-11-14-13-28(25,26)19-12-15(22)8-9-17(19)20(14)27-18/h2-9,11-12H,1,10,13H2
InChIKeyBBPNPHXZHFIRNW-UHFFFAOYSA-N
MW429.95 g/mol
LogP5.19
Rot. Bonds4

About 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602689) has the molecular formula C21H16ClNO3S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602689
Molecular FormulaC21H16ClNO3S2
Molecular Weight429.95 g/mol
Exact Mass429.03
IUPAC Name7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC=CCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H16ClNO3S2/c1-2-10-23(16-6-4-3-5-7-16)21(24)18-11-14-13-28(25,26)19-12-15(22)8-9-17(19)20(14)27-18/h2-9,11-12H,1,10,13H2
InChIKeyBBPNPHXZHFIRNW-UHFFFAOYSA-N
XLogP5.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602689) is 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is C=CCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1.
What is the InChIKey of 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is BBPNPHXZHFIRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S2/c1-2-10-23(16-6-4-3-5-7-16)21(24)18-11-14-13-28(25,26)19-12-15(22)8-9-17(19)20(14)27-18/h2-9,11-12H,1,10,13H2.
What are the key properties of 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).