2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C23H19Cl3N4O4S2 — CID 143240535

IUPAC2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESCCNC(=O)Oc1c(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)csc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl3N4O4S2/c1-3-27-23(33)34-19-15(10-36-20(19)12-4-7-16(24)18(26)8-12)11(2)29-30-22(35)28-13-5-6-14(21(31)32)17(25)9-13/h4-10H,3H2,1-2H3,(H,27,33)(H,31,32)(H2,28,30,35)/b29-11+
InChIKeyPBFVQKIJEVAGFU-VPUKRXIYSA-N
MW585.92 g/mol
LogP6.89
Rot. Bonds7

About 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 143240535) has the molecular formula C23H19Cl3N4O4S2 and a molecular weight of 585.92 g/mol. Its IUPAC name is 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID143240535
Molecular FormulaC23H19Cl3N4O4S2
Molecular Weight585.92 g/mol
Exact Mass583.99
IUPAC Name2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESCCNC(=O)Oc1c(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)csc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl3N4O4S2/c1-3-27-23(33)34-19-15(10-36-20(19)12-4-7-16(24)18(26)8-12)11(2)29-30-22(35)28-13-5-6-14(21(31)32)17(25)9-13/h4-10H,3H2,1-2H3,(H,27,33)(H,31,32)(H2,28,30,35)/b29-11+
InChIKeyPBFVQKIJEVAGFU-VPUKRXIYSA-N
XLogP6.89
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.92
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 143240535) is 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is CCNC(=O)Oc1c(/C(C)=N/NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)csc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is PBFVQKIJEVAGFU-VPUKRXIYSA-N. The full InChI is InChI=1S/C23H19Cl3N4O4S2/c1-3-27-23(33)34-19-15(10-36-20(19)12-4-7-16(24)18(26)8-12)11(2)29-30-22(35)28-13-5-6-14(21(31)32)17(25)9-13/h4-10H,3H2,1-2H3,(H,27,33)(H,31,32)(H2,28,30,35)/b29-11+.
What are the key properties of 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 585.92 g/mol, XLogP of 6.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 143240535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).